ethane;formic acid;5-methyl-5-[(8Z,12E,14Z)-4,8,12-trimethyl-14-(propan-2-ylideneamino)-15-sulfanylpentadeca-8,12,14-trien-2-yl]sulfanylhexan-3-ol

C31H59NO3S2 — CID 142900321

IUPACethane;formic acid;5-methyl-5-[(8Z,12E,14Z)-4,8,12-trimethyl-14-(propan-2-ylideneamino)-15-sulfanylpentadeca-8,12,14-trien-2-yl]sulfanylhexan-3-ol
SMILESCC.CCC(O)CC(C)(C)SC(C)CC(C)CCC/C(C)=C\CC/C(C)=C/C(=C/S)N=C(C)C.O=CO
InChIInChI=1S/C28H51NOS2.C2H6.CH2O2/c1-10-27(30)19-28(8,9)32-25(7)17-23(5)15-11-13-22(4)14-12-16-24(6)18-26(20-31)29-21(2)3;1-2;2-1-3/h14,18,20,23,25,27,30-31H,10-13,15-17,19H2,1-9H3;1-2H3;1H,(H,2,3)/b22-14-,24-18+,26-20-;;
InChIKeyNEXBSSGPCFLGHR-JLCJERLSSA-N
MW557.95 g/mol
LogP9.90
Rot. Bonds16

About ethane;formic acid;5-methyl-5-[(8Z,12E,14Z)-4,8,12-trimethyl-14-(propan-2-ylideneamino)-15-sulfanylpentadeca-8,12,14-trien-2-yl]sulfanylhexan-3-ol

ethane;formic acid;5-methyl-5-[(8Z,12E,14Z)-4,8,12-trimethyl-14-(propan-2-ylideneamino)-15-sulfanylpentadeca-8,12,14-trien-2-yl]sulfanylhexan-3-ol (PubChem CID 142900321) has the molecular formula C31H59NO3S2 and a molecular weight of 557.95 g/mol. Its IUPAC name is ethane;formic acid;5-methyl-5-[(8Z,12E,14Z)-4,8,12-trimethyl-14-(propan-2-ylideneamino)-15-sulfanylpentadeca-8,12,14-trien-2-yl]sulfanylhexan-3-ol.

Molecular Properties

Compound Nameethane;formic acid;5-methyl-5-[(8Z,12E,14Z)-4,8,12-trimethyl-14-(propan-2-ylideneamino)-15-sulfanylpentadeca-8,12,14-trien-2-yl]sulfanylhexan-3-ol
PubChem CID142900321
Molecular FormulaC31H59NO3S2
Molecular Weight557.95 g/mol
Exact Mass557.39
IUPAC Nameethane;formic acid;5-methyl-5-[(8Z,12E,14Z)-4,8,12-trimethyl-14-(propan-2-ylideneamino)-15-sulfanylpentadeca-8,12,14-trien-2-yl]sulfanylhexan-3-ol
SMILESCC.CCC(O)CC(C)(C)SC(C)CC(C)CCC/C(C)=C\CC/C(C)=C/C(=C/S)N=C(C)C.O=CO
InChIInChI=1S/C28H51NOS2.C2H6.CH2O2/c1-10-27(30)19-28(8,9)32-25(7)17-23(5)15-11-13-22(4)14-12-16-24(6)18-26(20-31)29-21(2)3;1-2;2-1-3/h14,18,20,23,25,27,30-31H,10-13,15-17,19H2,1-9H3;1-2H3;1H,(H,2,3)/b22-14-,24-18+,26-20-;;
InChIKeyNEXBSSGPCFLGHR-JLCJERLSSA-N
XLogP9.90
TPSA69.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.95
LogP ≤ 59.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze ethane;formic acid;5-methyl-5-[(8Z,12E,14Z)-4,8,12-trimethyl-14-(propan-2-ylideneamino)-15-sulfanylpentadeca-8,12,14-trien-2-yl]sulfanylhexan-3-ol with MolForge

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Related Compounds

ethane;N-methoxymethanamine;(6Z,10E,12Z)-2,6,10-trimethyl-12-(propan-2-ylideneamino)tetradeca-6,10,12-trien-1-ol
CID 144859911
(2Z,6Z)-3,7,11-trimethyldocosa-2,6-dienoic acid
CID 131839736
(E)-6,10-dimethylpentadec-5-en-2-ol
CID 129151744
7,11-dimethyltridec-6-ene
CID 91025564
(E)-6,12-dimethylpentadec-5-en-2-one;ethene
CID 19847210
N-[(2Z,4E)-5,9-dimethyldeca-2,4,8-trien-3-yl]propan-2-imine
CID 142177247
(10E,14E,19E,23S,26E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-10,14,19,26,30-pentaen-3-one
CID 172908659
3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30-octaen-1-ol
CID 162895181
3,3-dihydroxy-8,12,16,20-tetramethylhenicos-7-en-4-one
CID 175386593
2,2-diethoxy-6,10,14-trimethylpentadec-5-ene
CID 150121386
[(5Z,9E)-11-hydroxy-3,6,10-trimethyl-2-oxoundeca-5,9-dien-3-yl] acetate;[(Z,10S)-11-hydroxy-3,6,10-trimethyl-2-oxoundec-5-en-3-yl] acetate;methane
CID 157489069
(4E,8E)-5,9,13,17-tetramethyloctadeca-4,8,16-trien-1-yne
CID 140820993

Frequently Asked Questions

What is the IUPAC name of ethane;formic acid;5-methyl-5-[(8Z,12E,14Z)-4,8,12-trimethyl-14-(propan-2-ylideneamino)-15-sulfanylpentadeca-8,12,14-trien-2-yl]sulfanylhexan-3-ol?
The IUPAC name of ethane;formic acid;5-methyl-5-[(8Z,12E,14Z)-4,8,12-trimethyl-14-(propan-2-ylideneamino)-15-sulfanylpentadeca-8,12,14-trien-2-yl]sulfanylhexan-3-ol (CID 142900321) is ethane;formic acid;5-methyl-5-[(8Z,12E,14Z)-4,8,12-trimethyl-14-(propan-2-ylideneamino)-15-sulfanylpentadeca-8,12,14-trien-2-yl]sulfanylhexan-3-ol.
What is the SMILES notation for ethane;formic acid;5-methyl-5-[(8Z,12E,14Z)-4,8,12-trimethyl-14-(propan-2-ylideneamino)-15-sulfanylpentadeca-8,12,14-trien-2-yl]sulfanylhexan-3-ol?
The canonical SMILES for ethane;formic acid;5-methyl-5-[(8Z,12E,14Z)-4,8,12-trimethyl-14-(propan-2-ylideneamino)-15-sulfanylpentadeca-8,12,14-trien-2-yl]sulfanylhexan-3-ol is CC.CCC(O)CC(C)(C)SC(C)CC(C)CCC/C(C)=C\CC/C(C)=C/C(=C/S)N=C(C)C.O=CO.
What is the InChIKey of ethane;formic acid;5-methyl-5-[(8Z,12E,14Z)-4,8,12-trimethyl-14-(propan-2-ylideneamino)-15-sulfanylpentadeca-8,12,14-trien-2-yl]sulfanylhexan-3-ol?
The InChIKey is NEXBSSGPCFLGHR-JLCJERLSSA-N. The full InChI is InChI=1S/C28H51NOS2.C2H6.CH2O2/c1-10-27(30)19-28(8,9)32-25(7)17-23(5)15-11-13-22(4)14-12-16-24(6)18-26(20-31)29-21(2)3;1-2;2-1-3/h14,18,20,23,25,27,30-31H,10-13,15-17,19H2,1-9H3;1-2H3;1H,(H,2,3)/b22-14-,24-18+,26-20-;;.
What are the key properties of ethane;formic acid;5-methyl-5-[(8Z,12E,14Z)-4,8,12-trimethyl-14-(propan-2-ylideneamino)-15-sulfanylpentadeca-8,12,14-trien-2-yl]sulfanylhexan-3-ol?
ethane;formic acid;5-methyl-5-[(8Z,12E,14Z)-4,8,12-trimethyl-14-(propan-2-ylideneamino)-15-sulfanylpentadeca-8,12,14-trien-2-yl]sulfanylhexan-3-ol has a molecular weight of 557.95 g/mol, XLogP of 9.90, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;formic acid;5-methyl-5-[(8Z,12E,14Z)-4,8,12-trimethyl-14-(propan-2-ylideneamino)-15-sulfanylpentadeca-8,12,14-trien-2-yl]sulfanylhexan-3-ol is sourced from PubChem (CID 142900321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).