(3R,4aS,8aS)-8a-methyl-5-methylidene-3-prop-1-en-2-yl-1,2,3,4,4a,6-hexahydronaphthalene

C15H22 — CID 15381873

IUPAC(3R,4aS,8aS)-8a-methyl-5-methylidene-3-prop-1-en-2-yl-1,2,3,4,4a,6-hexahydronaphthalene
SMILESC=C(C)[C@@H]1CC[C@@]2(C)C=CCC(=C)[C@@H]2C1
InChIInChI=1S/C15H22/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h5,8,13-14H,1,3,6-7,9-10H2,2,4H3/t13-,14+,15-/m1/s1
InChIKeyVPGIVOTXWKFIRP-QLFBSQMISA-N
MW202.34 g/mol
LogP4.50
Rot. Bonds1

About (3R,4aS,8aS)-8a-methyl-5-methylidene-3-prop-1-en-2-yl-1,2,3,4,4a,6-hexahydronaphthalene

(3R,4aS,8aS)-8a-methyl-5-methylidene-3-prop-1-en-2-yl-1,2,3,4,4a,6-hexahydronaphthalene (PubChem CID 15381873) has the molecular formula C15H22 and a molecular weight of 202.34 g/mol. Its IUPAC name is (3R,4aS,8aS)-8a-methyl-5-methylidene-3-prop-1-en-2-yl-1,2,3,4,4a,6-hexahydronaphthalene.

Molecular Properties

Compound Name(3R,4aS,8aS)-8a-methyl-5-methylidene-3-prop-1-en-2-yl-1,2,3,4,4a,6-hexahydronaphthalene
PubChem CID15381873
Molecular FormulaC15H22
Molecular Weight202.34 g/mol
Exact Mass202.17
IUPAC Name(3R,4aS,8aS)-8a-methyl-5-methylidene-3-prop-1-en-2-yl-1,2,3,4,4a,6-hexahydronaphthalene
SMILESC=C(C)[C@@H]1CC[C@@]2(C)C=CCC(=C)[C@@H]2C1
InChIInChI=1S/C15H22/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h5,8,13-14H,1,3,6-7,9-10H2,2,4H3/t13-,14+,15-/m1/s1
InChIKeyVPGIVOTXWKFIRP-QLFBSQMISA-N
XLogP4.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.34
LogP ≤ 54.50
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

Beta-Elemene
CID 6918391
Valencene
CID 9855795
Elemene
CID 12309449
Cyclohexene, 4-ethenyl-4-methyl-3-(1-methylethenyl)-1-(1-methylethyl)-, (3R-trans)-
CID 89316
alpha-Cubebene
CID 442359
Thujopsene
CID 442402
2-Isopropenyl-4a,8-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene
CID 10123
alpha-Selinene
CID 10856614
ent-Cassa-12,15-diene
CID 11471283
Ent-pimara-8(14),15-diene
CID 12314280
Cyclohexane, 1-ethenyl-1-methyl-2,4-bis(1-methylethenyl)-, (1R,2R,4S)-rel-
CID 10583
(+)-Endo-beta-bergamotene
CID 12300073

Frequently Asked Questions

What is the IUPAC name of (3R,4aS,8aS)-8a-methyl-5-methylidene-3-prop-1-en-2-yl-1,2,3,4,4a,6-hexahydronaphthalene?
The IUPAC name of (3R,4aS,8aS)-8a-methyl-5-methylidene-3-prop-1-en-2-yl-1,2,3,4,4a,6-hexahydronaphthalene (CID 15381873) is (3R,4aS,8aS)-8a-methyl-5-methylidene-3-prop-1-en-2-yl-1,2,3,4,4a,6-hexahydronaphthalene.
What is the SMILES notation for (3R,4aS,8aS)-8a-methyl-5-methylidene-3-prop-1-en-2-yl-1,2,3,4,4a,6-hexahydronaphthalene?
The canonical SMILES for (3R,4aS,8aS)-8a-methyl-5-methylidene-3-prop-1-en-2-yl-1,2,3,4,4a,6-hexahydronaphthalene is C=C(C)[C@@H]1CC[C@@]2(C)C=CCC(=C)[C@@H]2C1.
What is the InChIKey of (3R,4aS,8aS)-8a-methyl-5-methylidene-3-prop-1-en-2-yl-1,2,3,4,4a,6-hexahydronaphthalene?
The InChIKey is VPGIVOTXWKFIRP-QLFBSQMISA-N. The full InChI is InChI=1S/C15H22/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h5,8,13-14H,1,3,6-7,9-10H2,2,4H3/t13-,14+,15-/m1/s1.
What are the key properties of (3R,4aS,8aS)-8a-methyl-5-methylidene-3-prop-1-en-2-yl-1,2,3,4,4a,6-hexahydronaphthalene?
(3R,4aS,8aS)-8a-methyl-5-methylidene-3-prop-1-en-2-yl-1,2,3,4,4a,6-hexahydronaphthalene has a molecular weight of 202.34 g/mol, XLogP of 4.50, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aS,8aS)-8a-methyl-5-methylidene-3-prop-1-en-2-yl-1,2,3,4,4a,6-hexahydronaphthalene is sourced from PubChem (CID 15381873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).