ethane;(4E)-1-[(E)-hept-3-en-2-yl]-7a-methyl-4-[(2Z)-2-(3-methyl-4-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene

C31H54 — CID 143651881

IUPACethane;(4E)-1-[(E)-hept-3-en-2-yl]-7a-methyl-4-[(2Z)-2-(3-methyl-4-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene
SMILESC=C1CC/C(=C/C=C2\CCCC3(C)C2CCC3C(C)/C=C/CCC)CC1C.CC.CC
InChIInChI=1S/C27H42.2C2H6/c1-6-7-8-10-21(3)25-16-17-26-24(11-9-18-27(25,26)5)15-14-23-13-12-20(2)22(4)19-23;2*1-2/h8,10,14-15,21-22,25-26H,2,6-7,9,11-13,16-19H2,1,3-5H3;2*1-2H3/b10-8+,23-14-,24-15+;;
InChIKeyPRWXMZRRLKUNQA-RTCKNYIZSA-N
MW426.77 g/mol
LogP10.48
Rot. Bonds5

About ethane;(4E)-1-[(E)-hept-3-en-2-yl]-7a-methyl-4-[(2Z)-2-(3-methyl-4-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene

ethane;(4E)-1-[(E)-hept-3-en-2-yl]-7a-methyl-4-[(2Z)-2-(3-methyl-4-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene (PubChem CID 143651881) has the molecular formula C31H54 and a molecular weight of 426.77 g/mol. Its IUPAC name is ethane;(4E)-1-[(E)-hept-3-en-2-yl]-7a-methyl-4-[(2Z)-2-(3-methyl-4-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene.

Molecular Properties

Compound Nameethane;(4E)-1-[(E)-hept-3-en-2-yl]-7a-methyl-4-[(2Z)-2-(3-methyl-4-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene
PubChem CID143651881
Molecular FormulaC31H54
Molecular Weight426.77 g/mol
Exact Mass426.42
IUPAC Nameethane;(4E)-1-[(E)-hept-3-en-2-yl]-7a-methyl-4-[(2Z)-2-(3-methyl-4-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene
SMILESC=C1CC/C(=C/C=C2\CCCC3(C)C2CCC3C(C)/C=C/CCC)CC1C.CC.CC
InChIInChI=1S/C27H42.2C2H6/c1-6-7-8-10-21(3)25-16-17-26-24(11-9-18-27(25,26)5)15-14-23-13-12-20(2)22(4)19-23;2*1-2/h8,10,14-15,21-22,25-26H,2,6-7,9,11-13,16-19H2,1,3-5H3;2*1-2H3/b10-8+,23-14-,24-15+;;
InChIKeyPRWXMZRRLKUNQA-RTCKNYIZSA-N
XLogP10.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.77
LogP ≤ 510.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze ethane;(4E)-1-[(E)-hept-3-en-2-yl]-7a-methyl-4-[(2Z)-2-(3-methyl-4-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene with MolForge

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Related Compounds

1,7a-dimethyl-4-[2-(3-methyl-4-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene
CID 123864823
5-[2-(3,5-dimethyl-4-methylidenecyclohexylidene)ethylidene]-8a-methyl-1-(6-methylhept-3-en-2-yl)-1,2,3,4,4a,6,7,8-octahydronaphthalene
CID 91264175
trans-(1R,3R)-5-[2-[(1R,3aS,7aR)-1-[(2S,6R)-6-hydroxyhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 90828486
(E)-2-[(1R,3aS,4E)-4-[2-[(3R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-6,6-dimethyltridec-3-ene-5,7-dione;(1R,5E)-5-[(Z)-hex-2-enylidene]-2-methylidenecyclohexan-1-ol
CID 143095204
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
(1R,5Z)-5-[(2E)-2-[(3aS,7aR)-1-[(2R)-heptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol
CID 143861520
(4E)-7a-ethyl-1-(6-methylheptan-2-yl)-4-[(2Z)-2-(3-methyl-4-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene
CID 143831302
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
(1R,4E,7aR)-1-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-7a-methyl-4-[(2E)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene
CID 176858105
trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 172896166
(4E)-4-[2-(3,5-dimethyl-4-methylidenecyclohexylidene)ethylidene]-7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-indene
CID 20751368
(1R,5Z)-5-[(2E)-2-[(7aR)-1-[(Z,2S)-6-ethyldec-5-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol
CID 142089611

Frequently Asked Questions

What is the IUPAC name of ethane;(4E)-1-[(E)-hept-3-en-2-yl]-7a-methyl-4-[(2Z)-2-(3-methyl-4-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene?
The IUPAC name of ethane;(4E)-1-[(E)-hept-3-en-2-yl]-7a-methyl-4-[(2Z)-2-(3-methyl-4-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene (CID 143651881) is ethane;(4E)-1-[(E)-hept-3-en-2-yl]-7a-methyl-4-[(2Z)-2-(3-methyl-4-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene.
What is the SMILES notation for ethane;(4E)-1-[(E)-hept-3-en-2-yl]-7a-methyl-4-[(2Z)-2-(3-methyl-4-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene?
The canonical SMILES for ethane;(4E)-1-[(E)-hept-3-en-2-yl]-7a-methyl-4-[(2Z)-2-(3-methyl-4-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene is C=C1CC/C(=C/C=C2\CCCC3(C)C2CCC3C(C)/C=C/CCC)CC1C.CC.CC.
What is the InChIKey of ethane;(4E)-1-[(E)-hept-3-en-2-yl]-7a-methyl-4-[(2Z)-2-(3-methyl-4-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene?
The InChIKey is PRWXMZRRLKUNQA-RTCKNYIZSA-N. The full InChI is InChI=1S/C27H42.2C2H6/c1-6-7-8-10-21(3)25-16-17-26-24(11-9-18-27(25,26)5)15-14-23-13-12-20(2)22(4)19-23;2*1-2/h8,10,14-15,21-22,25-26H,2,6-7,9,11-13,16-19H2,1,3-5H3;2*1-2H3/b10-8+,23-14-,24-15+;;.
What are the key properties of ethane;(4E)-1-[(E)-hept-3-en-2-yl]-7a-methyl-4-[(2Z)-2-(3-methyl-4-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene?
ethane;(4E)-1-[(E)-hept-3-en-2-yl]-7a-methyl-4-[(2Z)-2-(3-methyl-4-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene has a molecular weight of 426.77 g/mol, XLogP of 10.48, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(4E)-1-[(E)-hept-3-en-2-yl]-7a-methyl-4-[(2Z)-2-(3-methyl-4-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene is sourced from PubChem (CID 143651881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).