(3aS,7E)-3,3a-dimethyl-7-[(Z)-3-methylhept-2-enylidene]-4,5,6,7a-tetrahydro-1H-indene

C19H30 — CID 143086886

IUPAC(3aS,7E)-3,3a-dimethyl-7-[(Z)-3-methylhept-2-enylidene]-4,5,6,7a-tetrahydro-1H-indene
SMILESCCCC/C(C)=C\C=C1/CCC[C@]2(C)C(C)=CCC12
InChIInChI=1S/C19H30/c1-5-6-8-15(2)10-12-17-9-7-14-19(4)16(3)11-13-18(17)19/h10-12,18H,5-9,13-14H2,1-4H3/b15-10-,17-12+/t18?,19-/m1/s1
InChIKeyGCKSYVWGTNSQJZ-UUYIUIOLSA-N
MW258.45 g/mol
LogP6.21
Rot. Bonds4

About (3aS,7E)-3,3a-dimethyl-7-[(Z)-3-methylhept-2-enylidene]-4,5,6,7a-tetrahydro-1H-indene

(3aS,7E)-3,3a-dimethyl-7-[(Z)-3-methylhept-2-enylidene]-4,5,6,7a-tetrahydro-1H-indene (PubChem CID 143086886) has the molecular formula C19H30 and a molecular weight of 258.45 g/mol. Its IUPAC name is (3aS,7E)-3,3a-dimethyl-7-[(Z)-3-methylhept-2-enylidene]-4,5,6,7a-tetrahydro-1H-indene.

Molecular Properties

Compound Name(3aS,7E)-3,3a-dimethyl-7-[(Z)-3-methylhept-2-enylidene]-4,5,6,7a-tetrahydro-1H-indene
PubChem CID143086886
Molecular FormulaC19H30
Molecular Weight258.45 g/mol
Exact Mass258.23
IUPAC Name(3aS,7E)-3,3a-dimethyl-7-[(Z)-3-methylhept-2-enylidene]-4,5,6,7a-tetrahydro-1H-indene
SMILESCCCC/C(C)=C\C=C1/CCC[C@]2(C)C(C)=CCC12
InChIInChI=1S/C19H30/c1-5-6-8-15(2)10-12-17-9-7-14-19(4)16(3)11-13-18(17)19/h10-12,18H,5-9,13-14H2,1-4H3/b15-10-,17-12+/t18?,19-/m1/s1
InChIKeyGCKSYVWGTNSQJZ-UUYIUIOLSA-N
XLogP6.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.45
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(7E)-7-(bromomethylidene)-3,3a-dimethyl-4,5,6,7a-tetrahydro-1H-indene
CID 143477699
trans-(1R,3R)-5-[(2E)-2-[1-[(1S)-1-(2-ethyl-2-hydroxybutyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 143286956
trans-(1R,3R)-5-[(2E)-2-[(7aS)-1-[(1S)-1-(4-ethyl-4-hydroxyhexyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 25099137
(1S,3Z)-3-[(2E)-2-[(3aS,7aS)-7a-methyl-1-[(2R,6Z)-6-prop-2-enoxyiminodecan-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 134477191
trans-(1R,3S,5Z)-5-[(2E)-2-[(7aS)-1-[(1R)-1-(2-ethyl-2-hydroxybutyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 10297419
ethane-1,2-diol;(1S,3Z)-3-[(2E)-2-[1-[(1R)-1-(2-ethyl-2-hydroxybutyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexan-1-ol;propan-1-ol
CID 143286988
trans-(1R,3R)-5-[(2E)-2-[(7aS)-1-[(1S)-1-(2-ethyl-2-hydroxybutyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethylidene)cyclohexane-1,3-diol
CID 76685110
(E,2R,4R,8E)-8-[(1E,7aS)-1-(6-hydroxy-6-methylheptan-2-ylidene)-7a-methyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]-6-methyl-3-methylideneoct-6-ene-2,4-diol
CID 89075776
(5Z)-3-chloro-5-[(2E)-2-[1-(6-ethyl-6-hydroxyoctan-2-yl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 90121282
(1S)-1-[(7aS)-4-(bromomethylidene)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethanol
CID 91344064
(3aS)-3a-methyl-7-methylidene-3-propyl-4,5,6,7a-tetrahydro-1H-indene
CID 143295241
7-[(4E)-4-[(2Z)-2-(5-chloro-3-fluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-3-ethyloctan-3-ol
CID 90121248

Frequently Asked Questions

What is the IUPAC name of (3aS,7E)-3,3a-dimethyl-7-[(Z)-3-methylhept-2-enylidene]-4,5,6,7a-tetrahydro-1H-indene?
The IUPAC name of (3aS,7E)-3,3a-dimethyl-7-[(Z)-3-methylhept-2-enylidene]-4,5,6,7a-tetrahydro-1H-indene (CID 143086886) is (3aS,7E)-3,3a-dimethyl-7-[(Z)-3-methylhept-2-enylidene]-4,5,6,7a-tetrahydro-1H-indene.
What is the SMILES notation for (3aS,7E)-3,3a-dimethyl-7-[(Z)-3-methylhept-2-enylidene]-4,5,6,7a-tetrahydro-1H-indene?
The canonical SMILES for (3aS,7E)-3,3a-dimethyl-7-[(Z)-3-methylhept-2-enylidene]-4,5,6,7a-tetrahydro-1H-indene is CCCC/C(C)=C\C=C1/CCC[C@]2(C)C(C)=CCC12.
What is the InChIKey of (3aS,7E)-3,3a-dimethyl-7-[(Z)-3-methylhept-2-enylidene]-4,5,6,7a-tetrahydro-1H-indene?
The InChIKey is GCKSYVWGTNSQJZ-UUYIUIOLSA-N. The full InChI is InChI=1S/C19H30/c1-5-6-8-15(2)10-12-17-9-7-14-19(4)16(3)11-13-18(17)19/h10-12,18H,5-9,13-14H2,1-4H3/b15-10-,17-12+/t18?,19-/m1/s1.
What are the key properties of (3aS,7E)-3,3a-dimethyl-7-[(Z)-3-methylhept-2-enylidene]-4,5,6,7a-tetrahydro-1H-indene?
(3aS,7E)-3,3a-dimethyl-7-[(Z)-3-methylhept-2-enylidene]-4,5,6,7a-tetrahydro-1H-indene has a molecular weight of 258.45 g/mol, XLogP of 6.21, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7E)-3,3a-dimethyl-7-[(Z)-3-methylhept-2-enylidene]-4,5,6,7a-tetrahydro-1H-indene is sourced from PubChem (CID 143086886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).