ethane;(3Z)-3-[(2E)-2-[1-[(3-ethyl-3-hydroxypentyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexan-1-ol

C28H48O2S — CID 143286962

IUPACethane;(3Z)-3-[(2E)-2-[1-[(3-ethyl-3-hydroxypentyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexan-1-ol
SMILESCC.CCC(O)(CC)CCSCC1=CCC2/C(=C/C=C3/CCCC(O)C3)CCCC12C
InChIInChI=1S/C26H42O2S.C2H6/c1-4-26(28,5-2)16-17-29-19-22-13-14-24-21(9-7-15-25(22,24)3)12-11-20-8-6-10-23(27)18-20;1-2/h11-13,23-24,27-28H,4-10,14-19H2,1-3H3;1-2H3/b20-11-,21-12+;
InChIKeyWPSWTTUPHZHNKN-FBESNCCKSA-N
MW448.76 g/mol
LogP7.61
Rot. Bonds8

About ethane;(3Z)-3-[(2E)-2-[1-[(3-ethyl-3-hydroxypentyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexan-1-ol

ethane;(3Z)-3-[(2E)-2-[1-[(3-ethyl-3-hydroxypentyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexan-1-ol (PubChem CID 143286962) has the molecular formula C28H48O2S and a molecular weight of 448.76 g/mol. Its IUPAC name is ethane;(3Z)-3-[(2E)-2-[1-[(3-ethyl-3-hydroxypentyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexan-1-ol.

Molecular Properties

Compound Nameethane;(3Z)-3-[(2E)-2-[1-[(3-ethyl-3-hydroxypentyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexan-1-ol
PubChem CID143286962
Molecular FormulaC28H48O2S
Molecular Weight448.76 g/mol
Exact Mass448.34
IUPAC Nameethane;(3Z)-3-[(2E)-2-[1-[(3-ethyl-3-hydroxypentyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexan-1-ol
SMILESCC.CCC(O)(CC)CCSCC1=CCC2/C(=C/C=C3/CCCC(O)C3)CCCC12C
InChIInChI=1S/C26H42O2S.C2H6/c1-4-26(28,5-2)16-17-29-19-22-13-14-24-21(9-7-15-25(22,24)3)12-11-20-8-6-10-23(27)18-20;1-2/h11-13,23-24,27-28H,4-10,14-19H2,1-3H3;1-2H3/b20-11-,21-12+;
InChIKeyWPSWTTUPHZHNKN-FBESNCCKSA-N
XLogP7.61
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.76
LogP ≤ 57.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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;(3Z)-3-[(2E)-2-[1-[(3-ethyl-3-hydroxypentyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexan-1-ol?
The IUPAC name of ethane;(3Z)-3-[(2E)-2-[1-[(3-ethyl-3-hydroxypentyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexan-1-ol (CID 143286962) is ethane;(3Z)-3-[(2E)-2-[1-[(3-ethyl-3-hydroxypentyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexan-1-ol.
What is the SMILES notation for ethane;(3Z)-3-[(2E)-2-[1-[(3-ethyl-3-hydroxypentyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexan-1-ol?
The canonical SMILES for ethane;(3Z)-3-[(2E)-2-[1-[(3-ethyl-3-hydroxypentyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexan-1-ol is CC.CCC(O)(CC)CCSCC1=CCC2/C(=C/C=C3/CCCC(O)C3)CCCC12C.
What is the InChIKey of ethane;(3Z)-3-[(2E)-2-[1-[(3-ethyl-3-hydroxypentyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexan-1-ol?
The InChIKey is WPSWTTUPHZHNKN-FBESNCCKSA-N. The full InChI is InChI=1S/C26H42O2S.C2H6/c1-4-26(28,5-2)16-17-29-19-22-13-14-24-21(9-7-15-25(22,24)3)12-11-20-8-6-10-23(27)18-20;1-2/h11-13,23-24,27-28H,4-10,14-19H2,1-3H3;1-2H3/b20-11-,21-12+;.
What are the key properties of ethane;(3Z)-3-[(2E)-2-[1-[(3-ethyl-3-hydroxypentyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexan-1-ol?
ethane;(3Z)-3-[(2E)-2-[1-[(3-ethyl-3-hydroxypentyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexan-1-ol has a molecular weight of 448.76 g/mol, XLogP of 7.61, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3Z)-3-[(2E)-2-[1-[(3-ethyl-3-hydroxypentyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexan-1-ol is sourced from PubChem (CID 143286962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).