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'}

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

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Related Compounds

6-[2-butyl-3-(1-hydroxyethyl)-2-methylcyclopentyl]-2-methylhexan-2-ol
CID 143286899
2,8-dimethyldecan-2-ol
CID 122367233
acetylene;ethane;6-[3-(2-hydroxypentyl)-4,9,13-trimethyl-2,3,4,7,8,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhexan-2-ol;methane
CID 142467859
(1R,3aR,4S,7R,7aR)-1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-7-(7-hydroxy-7-methyloctyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 71481305
(10R)-17-(5-hydroxy-5-methylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 145230544
3,7,7-trimethyltridecane
CID 123996242
(3S,8S,9S,10R,13R,14S,17S)-17-(4-hydroxy-4-methylpentyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 146180825
(3S,10R,13R,17S)-17-(4-hydroxy-4-methylpentyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 71509526
trans-(1R,3S,5Z)-5-[(E)-3-[(1S,2R,3R)-3-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2-methyl-2-propylcyclopentyl]prop-2-enylidene]-4-methylidenecyclohexane-1,3-diol
CID 59054948
2-(8-hydroxy-4,8-dimethyltridecyl)-2,7,8-trimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-6-ol
CID 59271585
6-(10,13-dimethyl-3-sulfanyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhexan-2-ol;methanol
CID 171817102
ethane;17-(4-hydroxy-4-methyloctyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 168939522

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).