4-(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)-2-methylbutanoic acid

C19H32O2 — CID 73192063

IUPAC4-(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)-2-methylbutanoic acid
SMILESC=C1CCCC2C1(C)CCC(C)C2(C)CCC(C)C(=O)O
InChIInChI=1S/C19H32O2/c1-13(17(20)21)9-11-18(4)15(3)10-12-19(5)14(2)7-6-8-16(18)19/h13,15-16H,2,6-12H2,1,3-5H3,(H,20,21)
InChIKeyMPWORQAMAHOGFW-UHFFFAOYSA-N
MW292.46 g/mol
LogP5.29
Rot. Bonds4

About 4-(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)-2-methylbutanoic acid

4-(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)-2-methylbutanoic acid (PubChem CID 73192063) has the molecular formula C19H32O2 and a molecular weight of 292.46 g/mol. Its IUPAC name is 4-(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)-2-methylbutanoic acid.

Molecular Properties

Compound Name4-(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)-2-methylbutanoic acid
PubChem CID73192063
Molecular FormulaC19H32O2
Molecular Weight292.46 g/mol
Exact Mass292.24
IUPAC Name4-(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)-2-methylbutanoic acid
SMILESC=C1CCCC2C1(C)CCC(C)C2(C)CCC(C)C(=O)O
InChIInChI=1S/C19H32O2/c1-13(17(20)21)9-11-18(4)15(3)10-12-19(5)14(2)7-6-8-16(18)19/h13,15-16H,2,6-12H2,1,3-5H3,(H,20,21)
InChIKeyMPWORQAMAHOGFW-UHFFFAOYSA-N
XLogP5.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.46
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S,2S,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethanol
CID 53255344
2-[(3R,6R)-6-[2-[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid
CID 177438609
(2S)-2-[(3R,6R)-6-[2-[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid
CID 23425803
(2R)-2-[6-[2-[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid
CID 171037896
(2S)-3-[2-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethyl]-2-hydroxy-2H-furan-5-one
CID 162984767
2-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]-6-ethoxy-3-hydroxy-4-methylidenecyclohexa-2,5-dien-1-one
CID 157421661
4-[2-[(1R,2S,4aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]acetyl]-3-hydroxy-2-methoxy-2H-furan-5-one
CID 100946426
2-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]-3-hydroxy-4-(3-methylbutylamino)-6-(3-methylbutylimino)cyclohexa-2,4-dien-1-one
CID 163115338
(4aR,5S,6S,8aS)-5-[(3R)-4-carboxy-3-methylbutyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
CID 163083713
methyl (1S)-5-[[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-1-hydroxy-3-methoxy-4-oxocyclopent-2-ene-1-carboxylate
CID 102284910
2-[[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-6-methoxycyclohexa-2,5-diene-1,4-dione
CID 10831179
methyl 2-[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]acetate
CID 14337578

Frequently Asked Questions

What is the IUPAC name of 4-(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)-2-methylbutanoic acid?
The IUPAC name of 4-(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)-2-methylbutanoic acid (CID 73192063) is 4-(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)-2-methylbutanoic acid.
What is the SMILES notation for 4-(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)-2-methylbutanoic acid?
The canonical SMILES for 4-(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)-2-methylbutanoic acid is C=C1CCCC2C1(C)CCC(C)C2(C)CCC(C)C(=O)O.
What is the InChIKey of 4-(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)-2-methylbutanoic acid?
The InChIKey is MPWORQAMAHOGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O2/c1-13(17(20)21)9-11-18(4)15(3)10-12-19(5)14(2)7-6-8-16(18)19/h13,15-16H,2,6-12H2,1,3-5H3,(H,20,21).
What are the key properties of 4-(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)-2-methylbutanoic acid?
4-(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)-2-methylbutanoic acid has a molecular weight of 292.46 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)-2-methylbutanoic acid is sourced from PubChem (CID 73192063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).