3,4-dimethylhexan-2-yloxy(methyl)phosphinous acid;ethane;(3-methylcyclohexyl) [1-(2-propylnaphthalen-1-yl)sulfanylnaphthalen-2-yl] hydrogen phosphite;1-methyl-4-propan-2-ylcyclohexane;pentane;propane;propan-2-ylcyclohexane

C68H118O5P2S — CID 142850279

IUPAC3,4-dimethylhexan-2-yloxy(methyl)phosphinous acid;ethane;(3-methylcyclohexyl) [1-(2-propylnaphthalen-1-yl)sulfanylnaphthalen-2-yl] hydrogen phosphite;1-methyl-4-propan-2-ylcyclohexane;pentane;propane;propan-2-ylcyclohexane
SMILESCC.CC(C)C1CCCCC1.CC1CCC(C(C)C)CC1.CCC.CCC(C)C(C)C(C)OP(C)O.CCCCC.CCCc1ccc2ccccc2c1Sc1c(OP(O)OC2CCCC(C)C2)ccc2ccccc12
InChIInChI=1S/C30H33O3PS.C10H20.C9H21O2P.C9H18.C5H12.C3H8.C2H6/c1-3-9-24-17-16-22-11-4-6-14-26(22)29(24)35-30-27-15-7-5-12-23(27)18-19-28(30)33-34(31)32-25-13-8-10-21(2)20-25;1-8(2)10-6-4-9(3)5-7-10;1-6-7(2)8(3)9(4)11-12(5)10;1-8(2)9-6-4-3-5-7-9;1-3-5-4-2;1-3-2;1-2/h4-7,11-12,14-19,21,25,31H,3,8-10,13,20H2,1-2H3;8-10H,4-7H2,1-3H3;7-10H,6H2,1-5H3;8-9H,3-7H2,1-2H3;3-5H2,1-2H3;3H2,1-2H3;1-2H3
InChIKeyFQYZIFKMUYLACQ-UHFFFAOYSA-N
MW1109.70 g/mol
LogP23.63
Rot. Bonds17

About 3,4-dimethylhexan-2-yloxy(methyl)phosphinous acid;ethane;(3-methylcyclohexyl) [1-(2-propylnaphthalen-1-yl)sulfanylnaphthalen-2-yl] hydrogen phosphite;1-methyl-4-propan-2-ylcyclohexane;pentane;propane;propan-2-ylcyclohexane

3,4-dimethylhexan-2-yloxy(methyl)phosphinous acid;ethane;(3-methylcyclohexyl) [1-(2-propylnaphthalen-1-yl)sulfanylnaphthalen-2-yl] hydrogen phosphite;1-methyl-4-propan-2-ylcyclohexane;pentane;propane;propan-2-ylcyclohexane (PubChem CID 142850279) has the molecular formula C68H118O5P2S and a molecular weight of 1109.70 g/mol. Its IUPAC name is 3,4-dimethylhexan-2-yloxy(methyl)phosphinous acid;ethane;(3-methylcyclohexyl) [1-(2-propylnaphthalen-1-yl)sulfanylnaphthalen-2-yl] hydrogen phosphite;1-methyl-4-propan-2-ylcyclohexane;pentane;propane;propan-2-ylcyclohexane.

Molecular Properties

Compound Name3,4-dimethylhexan-2-yloxy(methyl)phosphinous acid;ethane;(3-methylcyclohexyl) [1-(2-propylnaphthalen-1-yl)sulfanylnaphthalen-2-yl] hydrogen phosphite;1-methyl-4-propan-2-ylcyclohexane;pentane;propane;propan-2-ylcyclohexane
PubChem CID142850279
Molecular FormulaC68H118O5P2S
Molecular Weight1109.70 g/mol
Exact Mass1108.82
IUPAC Name3,4-dimethylhexan-2-yloxy(methyl)phosphinous acid;ethane;(3-methylcyclohexyl) [1-(2-propylnaphthalen-1-yl)sulfanylnaphthalen-2-yl] hydrogen phosphite;1-methyl-4-propan-2-ylcyclohexane;pentane;propane;propan-2-ylcyclohexane
SMILESCC.CC(C)C1CCCCC1.CC1CCC(C(C)C)CC1.CCC.CCC(C)C(C)C(C)OP(C)O.CCCCC.CCCc1ccc2ccccc2c1Sc1c(OP(O)OC2CCCC(C)C2)ccc2ccccc12
InChIInChI=1S/C30H33O3PS.C10H20.C9H21O2P.C9H18.C5H12.C3H8.C2H6/c1-3-9-24-17-16-22-11-4-6-14-26(22)29(24)35-30-27-15-7-5-12-23(27)18-19-28(30)33-34(31)32-25-13-8-10-21(2)20-25;1-8(2)10-6-4-9(3)5-7-10;1-6-7(2)8(3)9(4)11-12(5)10;1-8(2)9-6-4-3-5-7-9;1-3-5-4-2;1-3-2;1-2/h4-7,11-12,14-19,21,25,31H,3,8-10,13,20H2,1-2H3;8-10H,4-7H2,1-3H3;7-10H,6H2,1-5H3;8-9H,3-7H2,1-2H3;3-5H2,1-2H3;3H2,1-2H3;1-2H3
InChIKeyFQYZIFKMUYLACQ-UHFFFAOYSA-N
XLogP23.63
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001109.70
LogP ≤ 523.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 3,4-dimethylhexan-2-yloxy(methyl)phosphinous acid;ethane;(3-methylcyclohexyl) [1-(2-propylnaphthalen-1-yl)sulfanylnaphthalen-2-yl] hydrogen phosphite;1-methyl-4-propan-2-ylcyclohexane;pentane;propane;propan-2-ylcyclohexane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethylhexan-2-yloxy(methyl)phosphinous acid;ethane;(3-methylcyclohexyl) [1-(2-propylnaphthalen-1-yl)sulfanylnaphthalen-2-yl] hydrogen phosphite;1-methyl-4-propan-2-ylcyclohexane;pentane;propane;propan-2-ylcyclohexane?
The IUPAC name of 3,4-dimethylhexan-2-yloxy(methyl)phosphinous acid;ethane;(3-methylcyclohexyl) [1-(2-propylnaphthalen-1-yl)sulfanylnaphthalen-2-yl] hydrogen phosphite;1-methyl-4-propan-2-ylcyclohexane;pentane;propane;propan-2-ylcyclohexane (CID 142850279) is 3,4-dimethylhexan-2-yloxy(methyl)phosphinous acid;ethane;(3-methylcyclohexyl) [1-(2-propylnaphthalen-1-yl)sulfanylnaphthalen-2-yl] hydrogen phosphite;1-methyl-4-propan-2-ylcyclohexane;pentane;propane;propan-2-ylcyclohexane.
What is the SMILES notation for 3,4-dimethylhexan-2-yloxy(methyl)phosphinous acid;ethane;(3-methylcyclohexyl) [1-(2-propylnaphthalen-1-yl)sulfanylnaphthalen-2-yl] hydrogen phosphite;1-methyl-4-propan-2-ylcyclohexane;pentane;propane;propan-2-ylcyclohexane?
The canonical SMILES for 3,4-dimethylhexan-2-yloxy(methyl)phosphinous acid;ethane;(3-methylcyclohexyl) [1-(2-propylnaphthalen-1-yl)sulfanylnaphthalen-2-yl] hydrogen phosphite;1-methyl-4-propan-2-ylcyclohexane;pentane;propane;propan-2-ylcyclohexane is CC.CC(C)C1CCCCC1.CC1CCC(C(C)C)CC1.CCC.CCC(C)C(C)C(C)OP(C)O.CCCCC.CCCc1ccc2ccccc2c1Sc1c(OP(O)OC2CCCC(C)C2)ccc2ccccc12.
What is the InChIKey of 3,4-dimethylhexan-2-yloxy(methyl)phosphinous acid;ethane;(3-methylcyclohexyl) [1-(2-propylnaphthalen-1-yl)sulfanylnaphthalen-2-yl] hydrogen phosphite;1-methyl-4-propan-2-ylcyclohexane;pentane;propane;propan-2-ylcyclohexane?
The InChIKey is FQYZIFKMUYLACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33O3PS.C10H20.C9H21O2P.C9H18.C5H12.C3H8.C2H6/c1-3-9-24-17-16-22-11-4-6-14-26(22)29(24)35-30-27-15-7-5-12-23(27)18-19-28(30)33-34(31)32-25-13-8-10-21(2)20-25;1-8(2)10-6-4-9(3)5-7-10;1-6-7(2)8(3)9(4)11-12(5)10;1-8(2)9-6-4-3-5-7-9;1-3-5-4-2;1-3-2;1-2/h4-7,11-12,14-19,21,25,31H,3,8-10,13,20H2,1-2H3;8-10H,4-7H2,1-3H3;7-10H,6H2,1-5H3;8-9H,3-7H2,1-2H3;3-5H2,1-2H3;3H2,1-2H3;1-2H3.
What are the key properties of 3,4-dimethylhexan-2-yloxy(methyl)phosphinous acid;ethane;(3-methylcyclohexyl) [1-(2-propylnaphthalen-1-yl)sulfanylnaphthalen-2-yl] hydrogen phosphite;1-methyl-4-propan-2-ylcyclohexane;pentane;propane;propan-2-ylcyclohexane?
3,4-dimethylhexan-2-yloxy(methyl)phosphinous acid;ethane;(3-methylcyclohexyl) [1-(2-propylnaphthalen-1-yl)sulfanylnaphthalen-2-yl] hydrogen phosphite;1-methyl-4-propan-2-ylcyclohexane;pentane;propane;propan-2-ylcyclohexane has a molecular weight of 1109.70 g/mol, XLogP of 23.63, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethylhexan-2-yloxy(methyl)phosphinous acid;ethane;(3-methylcyclohexyl) [1-(2-propylnaphthalen-1-yl)sulfanylnaphthalen-2-yl] hydrogen phosphite;1-methyl-4-propan-2-ylcyclohexane;pentane;propane;propan-2-ylcyclohexane is sourced from PubChem (CID 142850279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).