(1R,3aS,7aR)-1-[(2S)-hexan-2-yl]-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-indene

C17H30 — CID 58992535

IUPAC(1R,3aS,7aR)-1-[(2S)-hexan-2-yl]-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-indene
SMILESC=C1CCC[C@]2(C)[C@@H]([C@@H](C)CCCC)CC[C@@H]12
InChIInChI=1S/C17H30/c1-5-6-8-13(2)15-10-11-16-14(3)9-7-12-17(15,16)4/h13,15-16H,3,5-12H2,1-2,4H3/t13-,15+,16-,17+/m0/s1
InChIKeyLRZXUIXFACRQPQ-PQEBFOHHSA-N
MW234.43 g/mol
LogP5.59
Rot. Bonds4

About (1R,3aS,7aR)-1-[(2S)-hexan-2-yl]-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-indene

(1R,3aS,7aR)-1-[(2S)-hexan-2-yl]-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-indene (PubChem CID 58992535) has the molecular formula C17H30 and a molecular weight of 234.43 g/mol. Its IUPAC name is (1R,3aS,7aR)-1-[(2S)-hexan-2-yl]-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-indene.

Molecular Properties

Compound Name(1R,3aS,7aR)-1-[(2S)-hexan-2-yl]-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-indene
PubChem CID58992535
Molecular FormulaC17H30
Molecular Weight234.43 g/mol
Exact Mass234.23
IUPAC Name(1R,3aS,7aR)-1-[(2S)-hexan-2-yl]-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-indene
SMILESC=C1CCC[C@]2(C)[C@@H]([C@@H](C)CCCC)CC[C@@H]12
InChIInChI=1S/C17H30/c1-5-6-8-13(2)15-10-11-16-14(3)9-7-12-17(15,16)4/h13,15-16H,3,5-12H2,1-2,4H3/t13-,15+,16-,17+/m0/s1
InChIKeyLRZXUIXFACRQPQ-PQEBFOHHSA-N
XLogP5.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500234.43
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (1R,3aS,7aR)-1-[(2S)-hexan-2-yl]-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-indene with MolForge

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Related Compounds

(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
trans-(1R,3R)-5-[2-[(1R,3aS,7aR)-1-[(2S)-heptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 123776289
[(E)-[(3aR,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-tributylstannane
CID 134887193
4-ethylidene-7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-indene
CID 72511490
(1R,3aS,4E,7aR)-1-[(2R)-heptan-2-yl]-7a-methyl-4-[2-[(3R,5R)-3,4,5-trimethylcyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene
CID 59859775
(1R,3aR,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 68940746
1-[(E,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-indene
CID 143488970
(7aR)-1-[(2S)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane;ethene
CID 142996252
(1R,3aR,4Z,7aR)-4-(bromomethylidene)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-indene
CID 177463192
(3aR,7aR)-1-(6,6-dimethylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 59977746
(4E)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-4-propylidene-2,3,3a,5,6,7-hexahydro-1H-indene
CID 142233136
trans-(1R,3R)-5-[(2E)-2-[(3aS,7aR)-1-[(2S)-heptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol
CID 88891634

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,7aR)-1-[(2S)-hexan-2-yl]-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-indene?
The IUPAC name of (1R,3aS,7aR)-1-[(2S)-hexan-2-yl]-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-indene (CID 58992535) is (1R,3aS,7aR)-1-[(2S)-hexan-2-yl]-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-indene.
What is the SMILES notation for (1R,3aS,7aR)-1-[(2S)-hexan-2-yl]-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-indene?
The canonical SMILES for (1R,3aS,7aR)-1-[(2S)-hexan-2-yl]-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-indene is C=C1CCC[C@]2(C)[C@@H]([C@@H](C)CCCC)CC[C@@H]12.
What is the InChIKey of (1R,3aS,7aR)-1-[(2S)-hexan-2-yl]-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-indene?
The InChIKey is LRZXUIXFACRQPQ-PQEBFOHHSA-N. The full InChI is InChI=1S/C17H30/c1-5-6-8-13(2)15-10-11-16-14(3)9-7-12-17(15,16)4/h13,15-16H,3,5-12H2,1-2,4H3/t13-,15+,16-,17+/m0/s1.
What are the key properties of (1R,3aS,7aR)-1-[(2S)-hexan-2-yl]-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-indene?
(1R,3aS,7aR)-1-[(2S)-hexan-2-yl]-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-indene has a molecular weight of 234.43 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,7aR)-1-[(2S)-hexan-2-yl]-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-indene is sourced from PubChem (CID 58992535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).