1,5,6-trimethyl-5-[3-methyl-5-(3-phenylprop-2-enoyloxy)pent-3-enyl]-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylic acid

C29H38O4 — CID 162884184

IUPAC1,5,6-trimethyl-5-[3-methyl-5-(3-phenylprop-2-enoyloxy)pent-3-enyl]-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylic acid
SMILESCC(=CCOC(=O)C=Cc1ccccc1)CCC1(C)C2=CCCC(C)(C(=O)O)C2CCC1C
InChIInChI=1S/C29H38O4/c1-21(17-20-33-26(30)15-13-23-9-6-5-7-10-23)16-19-28(3)22(2)12-14-25-24(28)11-8-18-29(25,4)27(31)32/h5-7,9-11,13,15,17,22,25H,8,12,14,16,18-20H2,1-4H3,(H,31,32)
InChIKeyGMJGSZHZLYBXRY-UHFFFAOYSA-N
MW450.62 g/mol
LogP6.83
Rot. Bonds8

About 1,5,6-trimethyl-5-[3-methyl-5-(3-phenylprop-2-enoyloxy)pent-3-enyl]-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylic acid

1,5,6-trimethyl-5-[3-methyl-5-(3-phenylprop-2-enoyloxy)pent-3-enyl]-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylic acid (PubChem CID 162884184) has the molecular formula C29H38O4 and a molecular weight of 450.62 g/mol. Its IUPAC name is 1,5,6-trimethyl-5-[3-methyl-5-(3-phenylprop-2-enoyloxy)pent-3-enyl]-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name1,5,6-trimethyl-5-[3-methyl-5-(3-phenylprop-2-enoyloxy)pent-3-enyl]-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylic acid
PubChem CID162884184
Molecular FormulaC29H38O4
Molecular Weight450.62 g/mol
Exact Mass450.28
IUPAC Name1,5,6-trimethyl-5-[3-methyl-5-(3-phenylprop-2-enoyloxy)pent-3-enyl]-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylic acid
SMILESCC(=CCOC(=O)C=Cc1ccccc1)CCC1(C)C2=CCCC(C)(C(=O)O)C2CCC1C
InChIInChI=1S/C29H38O4/c1-21(17-20-33-26(30)15-13-23-9-6-5-7-10-23)16-19-28(3)22(2)12-14-25-24(28)11-8-18-29(25,4)27(31)32/h5-7,9-11,13,15,17,22,25H,8,12,14,16,18-20H2,1-4H3,(H,31,32)
InChIKeyGMJGSZHZLYBXRY-UHFFFAOYSA-N
XLogP6.83
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.62
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2Z)-3,7-dimethylocta-2,6-dienyl] (E)-3-phenylprop-2-enoate
CID 22035471
(E)-5-[(1S,2R,4aS,5S)-5-(hydroxymethyl)-1,2,5-trimethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol
CID 101224042
[(2E)-3,7-dimethylocta-2,6-dienyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 5373772
methyl (1S,5S,6R,8aR)-5-[2-(furan-3-yl)ethyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate
CID 163024991
[5-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)-3-methylpent-2-enyl] acetate
CID 162973915
2-acetyloxyethyl 3-phenylprop-2-enoate
CID 137478335
ethyl 3-phenylprop-2-enoate;7-oxabicyclo[2.2.1]hept-2-ene
CID 174846165
ethyl acetate;ethyl (E)-3-phenylprop-2-enoate
CID 163289975
[(2E,4E)-5-phenylpenta-2,4-dienyl] (E)-3-phenylprop-2-enoate
CID 53253335
[2-acetyloxy-3-[(E)-3-phenylprop-2-enoyl]oxypropyl] (E)-3-phenylprop-2-enoate
CID 71619029
2-[2-[(1S,2R,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-2-methyl-1,3-dioxolane
CID 11587586
[(E)-3-phenylprop-2-enyl] butanoate;[(E)-3-phenylprop-2-enyl] (E)-3-phenylprop-2-enoate
CID 174922543

Frequently Asked Questions

What is the IUPAC name of 1,5,6-trimethyl-5-[3-methyl-5-(3-phenylprop-2-enoyloxy)pent-3-enyl]-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylic acid?
The IUPAC name of 1,5,6-trimethyl-5-[3-methyl-5-(3-phenylprop-2-enoyloxy)pent-3-enyl]-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylic acid (CID 162884184) is 1,5,6-trimethyl-5-[3-methyl-5-(3-phenylprop-2-enoyloxy)pent-3-enyl]-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylic acid.
What is the SMILES notation for 1,5,6-trimethyl-5-[3-methyl-5-(3-phenylprop-2-enoyloxy)pent-3-enyl]-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylic acid?
The canonical SMILES for 1,5,6-trimethyl-5-[3-methyl-5-(3-phenylprop-2-enoyloxy)pent-3-enyl]-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylic acid is CC(=CCOC(=O)C=Cc1ccccc1)CCC1(C)C2=CCCC(C)(C(=O)O)C2CCC1C.
What is the InChIKey of 1,5,6-trimethyl-5-[3-methyl-5-(3-phenylprop-2-enoyloxy)pent-3-enyl]-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylic acid?
The InChIKey is GMJGSZHZLYBXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38O4/c1-21(17-20-33-26(30)15-13-23-9-6-5-7-10-23)16-19-28(3)22(2)12-14-25-24(28)11-8-18-29(25,4)27(31)32/h5-7,9-11,13,15,17,22,25H,8,12,14,16,18-20H2,1-4H3,(H,31,32).
What are the key properties of 1,5,6-trimethyl-5-[3-methyl-5-(3-phenylprop-2-enoyloxy)pent-3-enyl]-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylic acid?
1,5,6-trimethyl-5-[3-methyl-5-(3-phenylprop-2-enoyloxy)pent-3-enyl]-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylic acid has a molecular weight of 450.62 g/mol, XLogP of 6.83, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,6-trimethyl-5-[3-methyl-5-(3-phenylprop-2-enoyloxy)pent-3-enyl]-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylic acid is sourced from PubChem (CID 162884184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).