ethane;3-methylheptane;2-methyl-6-[2-methyl-3-(4-propan-2-yl-5-propylcyclohex-3-en-1-yl)-2-propylcyclopentyl]hexan-2-ol

C46H100O — CID 142467849

IUPACethane;3-methylheptane;2-methyl-6-[2-methyl-3-(4-propan-2-yl-5-propylcyclohex-3-en-1-yl)-2-propylcyclopentyl]hexan-2-ol
SMILESCC.CC.CC.CC.CC.CCCC1CC(C2CCC(CCCCC(C)(C)O)C2(C)CCC)CC=C1C(C)C.CCCCC(C)CC
InChIInChI=1S/C28H52O.C8H18.5C2H6/c1-8-12-22-20-23(14-16-25(22)21(3)4)26-17-15-24(28(26,7)18-9-2)13-10-11-19-27(5,6)29;1-4-6-7-8(3)5-2;5*1-2/h16,21-24,26,29H,8-15,17-20H2,1-7H3;8H,4-7H2,1-3H3;5*1-2H3
InChIKeyQRPHGFFLPCDITM-UHFFFAOYSA-N
MW669.31 g/mol
LogP16.91
Rot. Bonds15

About ethane;3-methylheptane;2-methyl-6-[2-methyl-3-(4-propan-2-yl-5-propylcyclohex-3-en-1-yl)-2-propylcyclopentyl]hexan-2-ol

ethane;3-methylheptane;2-methyl-6-[2-methyl-3-(4-propan-2-yl-5-propylcyclohex-3-en-1-yl)-2-propylcyclopentyl]hexan-2-ol (PubChem CID 142467849) has the molecular formula C46H100O and a molecular weight of 669.31 g/mol. Its IUPAC name is ethane;3-methylheptane;2-methyl-6-[2-methyl-3-(4-propan-2-yl-5-propylcyclohex-3-en-1-yl)-2-propylcyclopentyl]hexan-2-ol.

Molecular Properties

Compound Nameethane;3-methylheptane;2-methyl-6-[2-methyl-3-(4-propan-2-yl-5-propylcyclohex-3-en-1-yl)-2-propylcyclopentyl]hexan-2-ol
PubChem CID142467849
Molecular FormulaC46H100O
Molecular Weight669.31 g/mol
Exact Mass668.78
IUPAC Nameethane;3-methylheptane;2-methyl-6-[2-methyl-3-(4-propan-2-yl-5-propylcyclohex-3-en-1-yl)-2-propylcyclopentyl]hexan-2-ol
SMILESCC.CC.CC.CC.CC.CCCC1CC(C2CCC(CCCCC(C)(C)O)C2(C)CCC)CC=C1C(C)C.CCCCC(C)CC
InChIInChI=1S/C28H52O.C8H18.5C2H6/c1-8-12-22-20-23(14-16-25(22)21(3)4)26-17-15-24(28(26,7)18-9-2)13-10-11-19-27(5,6)29;1-4-6-7-8(3)5-2;5*1-2/h16,21-24,26,29H,8-15,17-20H2,1-7H3;8H,4-7H2,1-3H3;5*1-2H3
InChIKeyQRPHGFFLPCDITM-UHFFFAOYSA-N
XLogP16.91
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.31
LogP ≤ 516.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;3-methylheptane;2-methyl-6-[2-methyl-3-(4-propan-2-yl-5-propylcyclohex-3-en-1-yl)-2-propylcyclopentyl]hexan-2-ol?
The IUPAC name of ethane;3-methylheptane;2-methyl-6-[2-methyl-3-(4-propan-2-yl-5-propylcyclohex-3-en-1-yl)-2-propylcyclopentyl]hexan-2-ol (CID 142467849) is ethane;3-methylheptane;2-methyl-6-[2-methyl-3-(4-propan-2-yl-5-propylcyclohex-3-en-1-yl)-2-propylcyclopentyl]hexan-2-ol.
What is the SMILES notation for ethane;3-methylheptane;2-methyl-6-[2-methyl-3-(4-propan-2-yl-5-propylcyclohex-3-en-1-yl)-2-propylcyclopentyl]hexan-2-ol?
The canonical SMILES for ethane;3-methylheptane;2-methyl-6-[2-methyl-3-(4-propan-2-yl-5-propylcyclohex-3-en-1-yl)-2-propylcyclopentyl]hexan-2-ol is CC.CC.CC.CC.CC.CCCC1CC(C2CCC(CCCCC(C)(C)O)C2(C)CCC)CC=C1C(C)C.CCCCC(C)CC.
What is the InChIKey of ethane;3-methylheptane;2-methyl-6-[2-methyl-3-(4-propan-2-yl-5-propylcyclohex-3-en-1-yl)-2-propylcyclopentyl]hexan-2-ol?
The InChIKey is QRPHGFFLPCDITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52O.C8H18.5C2H6/c1-8-12-22-20-23(14-16-25(22)21(3)4)26-17-15-24(28(26,7)18-9-2)13-10-11-19-27(5,6)29;1-4-6-7-8(3)5-2;5*1-2/h16,21-24,26,29H,8-15,17-20H2,1-7H3;8H,4-7H2,1-3H3;5*1-2H3.
What are the key properties of ethane;3-methylheptane;2-methyl-6-[2-methyl-3-(4-propan-2-yl-5-propylcyclohex-3-en-1-yl)-2-propylcyclopentyl]hexan-2-ol?
ethane;3-methylheptane;2-methyl-6-[2-methyl-3-(4-propan-2-yl-5-propylcyclohex-3-en-1-yl)-2-propylcyclopentyl]hexan-2-ol has a molecular weight of 669.31 g/mol, XLogP of 16.91, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methylheptane;2-methyl-6-[2-methyl-3-(4-propan-2-yl-5-propylcyclohex-3-en-1-yl)-2-propylcyclopentyl]hexan-2-ol is sourced from PubChem (CID 142467849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).