ethane;(3Z)-3-[(2E)-2-[5-[(E)-5-hydroxy-5-methylhex-2-enyl]-4a-methyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ylidene]ethylidene]cyclohexan-1-ol

C28H48O2 — CID 142882330

IUPACethane;(3Z)-3-[(2E)-2-[5-[(E)-5-hydroxy-5-methylhex-2-enyl]-4a-methyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ylidene]ethylidene]cyclohexan-1-ol
SMILESCC.CC(C)(O)C/C=C/CC1CCCC2/C(=C/C=C3/CCCC(O)C3)CCCC12C
InChIInChI=1S/C26H42O2.C2H6/c1-25(2,28)17-5-4-11-22-12-7-14-24-21(10-8-18-26(22,24)3)16-15-20-9-6-13-23(27)19-20;1-2/h4-5,15-16,22-24,27-28H,6-14,17-19H2,1-3H3;1-2H3/b5-4+,20-15-,21-16+;
InChIKeyPDZIHRKSFIWAJZ-ZDDMUOPYSA-N
MW416.69 g/mol
LogP7.51
Rot. Bonds5

About ethane;(3Z)-3-[(2E)-2-[5-[(E)-5-hydroxy-5-methylhex-2-enyl]-4a-methyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ylidene]ethylidene]cyclohexan-1-ol

ethane;(3Z)-3-[(2E)-2-[5-[(E)-5-hydroxy-5-methylhex-2-enyl]-4a-methyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ylidene]ethylidene]cyclohexan-1-ol (PubChem CID 142882330) has the molecular formula C28H48O2 and a molecular weight of 416.69 g/mol. Its IUPAC name is ethane;(3Z)-3-[(2E)-2-[5-[(E)-5-hydroxy-5-methylhex-2-enyl]-4a-methyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ylidene]ethylidene]cyclohexan-1-ol.

Molecular Properties

Compound Nameethane;(3Z)-3-[(2E)-2-[5-[(E)-5-hydroxy-5-methylhex-2-enyl]-4a-methyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ylidene]ethylidene]cyclohexan-1-ol
PubChem CID142882330
Molecular FormulaC28H48O2
Molecular Weight416.69 g/mol
Exact Mass416.37
IUPAC Nameethane;(3Z)-3-[(2E)-2-[5-[(E)-5-hydroxy-5-methylhex-2-enyl]-4a-methyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ylidene]ethylidene]cyclohexan-1-ol
SMILESCC.CC(C)(O)C/C=C/CC1CCCC2/C(=C/C=C3/CCCC(O)C3)CCCC12C
InChIInChI=1S/C26H42O2.C2H6/c1-25(2,28)17-5-4-11-22-12-7-14-24-21(10-8-18-26(22,24)3)16-15-20-9-6-13-23(27)19-20;1-2/h4-5,15-16,22-24,27-28H,6-14,17-19H2,1-3H3;1-2H3/b5-4+,20-15-,21-16+;
InChIKeyPDZIHRKSFIWAJZ-ZDDMUOPYSA-N
XLogP7.51
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.69
LogP ≤ 57.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethane;(3Z)-3-[(2E)-2-[5-[(E)-5-hydroxy-5-methylhex-2-enyl]-4a-methyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ylidene]ethylidene]cyclohexan-1-ol with MolForge

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Related Compounds

(1S,3Z)-3-[(2E)-2-[(1R,7aR)-1-[(E)-5-hydroxy-5-methylhex-2-enyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol
CID 143539657
6-[(4E)-4-[(2Z)-2-(3-hydroxycyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,6,10-trimethylundecane-2,10-diol
CID 143298720
trans-(1R,3R)-5-[(2E)-2-[1-[(E,2R)-6-hydroxy-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 10363769
(3Z)-3-[(2E)-2-(7a-methyl-1-propan-2-yl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene)ethylidene]cyclohexan-1-ol
CID 143431459
(E)-7-[(4E,7aR)-4-[(2Z)-2-[(3S)-3-hydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-3,11-dimethyl-2-(trifluoromethyl)dodec-4-ene-2,11-diol
CID 143026045
(3Z)-3-[(2E)-2-[1-[3-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]propyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol
CID 170043340
(1S,3Z)-3-[(2E)-2-[(1R)-7a-methyl-1-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol
CID 170043888
(3Z)-3-[(2E)-2-[1-[5-(aminosulfanylamino)pentyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol
CID 143867498
(3Z)-3-[(2E)-2-[(1R)-1-[2-[3-[difluoro(phosphanyl)methoxy]azetidin-1-yl]ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol
CID 170043218
(1S,3E)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol
CID 87627665
(3Z)-3-[(2E)-2-[7a-methyl-1-[5-(methylamino)pentyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol;2-aminoacetaldehyde
CID 143867487
trans-(1R,3R)-5-[2-[(1R,3aS,7aR)-1-[(2S)-6-hydroxy-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 123169329

Frequently Asked Questions

What is the IUPAC name of ethane;(3Z)-3-[(2E)-2-[5-[(E)-5-hydroxy-5-methylhex-2-enyl]-4a-methyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ylidene]ethylidene]cyclohexan-1-ol?
The IUPAC name of ethane;(3Z)-3-[(2E)-2-[5-[(E)-5-hydroxy-5-methylhex-2-enyl]-4a-methyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ylidene]ethylidene]cyclohexan-1-ol (CID 142882330) is ethane;(3Z)-3-[(2E)-2-[5-[(E)-5-hydroxy-5-methylhex-2-enyl]-4a-methyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ylidene]ethylidene]cyclohexan-1-ol.
What is the SMILES notation for ethane;(3Z)-3-[(2E)-2-[5-[(E)-5-hydroxy-5-methylhex-2-enyl]-4a-methyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ylidene]ethylidene]cyclohexan-1-ol?
The canonical SMILES for ethane;(3Z)-3-[(2E)-2-[5-[(E)-5-hydroxy-5-methylhex-2-enyl]-4a-methyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ylidene]ethylidene]cyclohexan-1-ol is CC.CC(C)(O)C/C=C/CC1CCCC2/C(=C/C=C3/CCCC(O)C3)CCCC12C.
What is the InChIKey of ethane;(3Z)-3-[(2E)-2-[5-[(E)-5-hydroxy-5-methylhex-2-enyl]-4a-methyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ylidene]ethylidene]cyclohexan-1-ol?
The InChIKey is PDZIHRKSFIWAJZ-ZDDMUOPYSA-N. The full InChI is InChI=1S/C26H42O2.C2H6/c1-25(2,28)17-5-4-11-22-12-7-14-24-21(10-8-18-26(22,24)3)16-15-20-9-6-13-23(27)19-20;1-2/h4-5,15-16,22-24,27-28H,6-14,17-19H2,1-3H3;1-2H3/b5-4+,20-15-,21-16+;.
What are the key properties of ethane;(3Z)-3-[(2E)-2-[5-[(E)-5-hydroxy-5-methylhex-2-enyl]-4a-methyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ylidene]ethylidene]cyclohexan-1-ol?
ethane;(3Z)-3-[(2E)-2-[5-[(E)-5-hydroxy-5-methylhex-2-enyl]-4a-methyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ylidene]ethylidene]cyclohexan-1-ol has a molecular weight of 416.69 g/mol, XLogP of 7.51, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3Z)-3-[(2E)-2-[5-[(E)-5-hydroxy-5-methylhex-2-enyl]-4a-methyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ylidene]ethylidene]cyclohexan-1-ol is sourced from PubChem (CID 142882330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).