1-[1-(4-butyl-2-methylcyclohexyl)oxy-3,3-dimethylpentoxy]-4-(2,2-dimethylhexan-3-yl)benzene;ethane;propane

C37H70O2 — CID 144561073

IUPAC1-[1-(4-butyl-2-methylcyclohexyl)oxy-3,3-dimethylpentoxy]-4-(2,2-dimethylhexan-3-yl)benzene;ethane;propane
SMILESCC.CCC.CCCCC1CCC(OC(CC(C)(C)CC)Oc2ccc(C(CCC)C(C)(C)C)cc2)C(C)C1
InChIInChI=1S/C32H56O2.C3H8.C2H6/c1-10-13-15-25-16-21-29(24(4)22-25)34-30(23-32(8,9)12-3)33-27-19-17-26(18-20-27)28(14-11-2)31(5,6)7;1-3-2;1-2/h17-20,24-25,28-30H,10-16,21-23H2,1-9H3;3H2,1-2H3;1-2H3
InChIKeyYYRBIPOTVRGYKQ-UHFFFAOYSA-N
MW546.97 g/mol
LogP12.60
Rot. Bonds13

About 1-[1-(4-butyl-2-methylcyclohexyl)oxy-3,3-dimethylpentoxy]-4-(2,2-dimethylhexan-3-yl)benzene;ethane;propane

1-[1-(4-butyl-2-methylcyclohexyl)oxy-3,3-dimethylpentoxy]-4-(2,2-dimethylhexan-3-yl)benzene;ethane;propane (PubChem CID 144561073) has the molecular formula C37H70O2 and a molecular weight of 546.97 g/mol. Its IUPAC name is 1-[1-(4-butyl-2-methylcyclohexyl)oxy-3,3-dimethylpentoxy]-4-(2,2-dimethylhexan-3-yl)benzene;ethane;propane.

Molecular Properties

Compound Name1-[1-(4-butyl-2-methylcyclohexyl)oxy-3,3-dimethylpentoxy]-4-(2,2-dimethylhexan-3-yl)benzene;ethane;propane
PubChem CID144561073
Molecular FormulaC37H70O2
Molecular Weight546.97 g/mol
Exact Mass546.54
IUPAC Name1-[1-(4-butyl-2-methylcyclohexyl)oxy-3,3-dimethylpentoxy]-4-(2,2-dimethylhexan-3-yl)benzene;ethane;propane
SMILESCC.CCC.CCCCC1CCC(OC(CC(C)(C)CC)Oc2ccc(C(CCC)C(C)(C)C)cc2)C(C)C1
InChIInChI=1S/C32H56O2.C3H8.C2H6/c1-10-13-15-25-16-21-29(24(4)22-25)34-30(23-32(8,9)12-3)33-27-19-17-26(18-20-27)28(14-11-2)31(5,6)7;1-3-2;1-2/h17-20,24-25,28-30H,10-16,21-23H2,1-9H3;3H2,1-2H3;1-2H3
InChIKeyYYRBIPOTVRGYKQ-UHFFFAOYSA-N
XLogP12.60
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.97
LogP ≤ 512.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(2,2-dimethylhexan-3-yl)-4-phenoxybenzene;ethane
CID 145059782
1-(5,5-dimethyl-3-propan-2-yl-2-propylheptyl)-4-ethyl-2-methylcyclohexane;ethane;propane
CID 177219670
1-[1-(2-cyclohexylethoxy)ethoxy]-4-(2-methylhexan-3-yl)benzene
CID 123909741
2-[[4-(2,2-dimethylhexan-3-yl)phenyl]methoxymethyl]oxirane
CID 144772257
1-[(4-butylcyclohexyl)methoxy]-4-fluorobenzene
CID 173416825
4-(4-pentylcyclohexyl)butan-2-yloxybenzene
CID 70114949
(4-ethoxyphenyl) (1R,2R,4S)-2-methyl-4-pentylcyclohexane-1-carboxylate
CID 70391903
1-(2,2-dimethylheptan-3-yl)-4-fluorobenzene
CID 21304853
1-butoxy-4-[3-(4-propylcyclohexyl)propoxy]benzene
CID 19739002
1-(3-methylbutan-2-yl)-4-[1-[(4-methylcyclohexyl)methoxy]propoxy]benzene
CID 170202704
4-[1-[4-(3,3-dimethylbutan-2-yl)phenoxy]-3,3-dimethylbutoxy]-3,4-dihydro-2H-chromene;propane
CID 144561195
[4-(difluoromethoxy)phenyl] 3-(4-butylcyclohexyl)propanoate
CID 67789984

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-butyl-2-methylcyclohexyl)oxy-3,3-dimethylpentoxy]-4-(2,2-dimethylhexan-3-yl)benzene;ethane;propane?
The IUPAC name of 1-[1-(4-butyl-2-methylcyclohexyl)oxy-3,3-dimethylpentoxy]-4-(2,2-dimethylhexan-3-yl)benzene;ethane;propane (CID 144561073) is 1-[1-(4-butyl-2-methylcyclohexyl)oxy-3,3-dimethylpentoxy]-4-(2,2-dimethylhexan-3-yl)benzene;ethane;propane.
What is the SMILES notation for 1-[1-(4-butyl-2-methylcyclohexyl)oxy-3,3-dimethylpentoxy]-4-(2,2-dimethylhexan-3-yl)benzene;ethane;propane?
The canonical SMILES for 1-[1-(4-butyl-2-methylcyclohexyl)oxy-3,3-dimethylpentoxy]-4-(2,2-dimethylhexan-3-yl)benzene;ethane;propane is CC.CCC.CCCCC1CCC(OC(CC(C)(C)CC)Oc2ccc(C(CCC)C(C)(C)C)cc2)C(C)C1.
What is the InChIKey of 1-[1-(4-butyl-2-methylcyclohexyl)oxy-3,3-dimethylpentoxy]-4-(2,2-dimethylhexan-3-yl)benzene;ethane;propane?
The InChIKey is YYRBIPOTVRGYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H56O2.C3H8.C2H6/c1-10-13-15-25-16-21-29(24(4)22-25)34-30(23-32(8,9)12-3)33-27-19-17-26(18-20-27)28(14-11-2)31(5,6)7;1-3-2;1-2/h17-20,24-25,28-30H,10-16,21-23H2,1-9H3;3H2,1-2H3;1-2H3.
What are the key properties of 1-[1-(4-butyl-2-methylcyclohexyl)oxy-3,3-dimethylpentoxy]-4-(2,2-dimethylhexan-3-yl)benzene;ethane;propane?
1-[1-(4-butyl-2-methylcyclohexyl)oxy-3,3-dimethylpentoxy]-4-(2,2-dimethylhexan-3-yl)benzene;ethane;propane has a molecular weight of 546.97 g/mol, XLogP of 12.60, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-butyl-2-methylcyclohexyl)oxy-3,3-dimethylpentoxy]-4-(2,2-dimethylhexan-3-yl)benzene;ethane;propane is sourced from PubChem (CID 144561073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).