(7S,8S)-7-[(E)-hept-1-enyl]-8-hydroxy-8-methyl-6,7-dihydro-5H-naphthalene-2-carboxylic acid

C19H26O3 — CID 15548280

IUPAC(7S,8S)-7-[(E)-hept-1-enyl]-8-hydroxy-8-methyl-6,7-dihydro-5H-naphthalene-2-carboxylic acid
SMILESCCCCC/C=C/[C@@H]1CCc2ccc(C(=O)O)cc2[C@@]1(C)O
InChIInChI=1S/C19H26O3/c1-3-4-5-6-7-8-16-12-11-14-9-10-15(18(20)21)13-17(14)19(16,2)22/h7-10,13,16,22H,3-6,11-12H2,1-2H3,(H,20,21)/b8-7+/t16-,19+/m1/s1
InChIKeyDOVVWIXVCKAWSP-WHJOBHEISA-N
MW302.41 g/mol
LogP4.29
Rot. Bonds6

About (7S,8S)-7-[(E)-hept-1-enyl]-8-hydroxy-8-methyl-6,7-dihydro-5H-naphthalene-2-carboxylic acid

(7S,8S)-7-[(E)-hept-1-enyl]-8-hydroxy-8-methyl-6,7-dihydro-5H-naphthalene-2-carboxylic acid (PubChem CID 15548280) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is (7S,8S)-7-[(E)-hept-1-enyl]-8-hydroxy-8-methyl-6,7-dihydro-5H-naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name(7S,8S)-7-[(E)-hept-1-enyl]-8-hydroxy-8-methyl-6,7-dihydro-5H-naphthalene-2-carboxylic acid
PubChem CID15548280
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Name(7S,8S)-7-[(E)-hept-1-enyl]-8-hydroxy-8-methyl-6,7-dihydro-5H-naphthalene-2-carboxylic acid
SMILESCCCCC/C=C/[C@@H]1CCc2ccc(C(=O)O)cc2[C@@]1(C)O
InChIInChI=1S/C19H26O3/c1-3-4-5-6-7-8-16-12-11-14-9-10-15(18(20)21)13-17(14)19(16,2)22/h7-10,13,16,22H,3-6,11-12H2,1-2H3,(H,20,21)/b8-7+/t16-,19+/m1/s1
InChIKeyDOVVWIXVCKAWSP-WHJOBHEISA-N
XLogP4.29
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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3-[(E)-dec-1-enyl]benzoic acid
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3-dec-2-enyl-4-hydroxybenzoic acid
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7-(butylsulfonylamino)-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
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4-[(E)-octadec-9-enyl]benzoic acid
CID 67928676
(2S)-2-pentadecyl-2,3-dihydro-1H-indole-5-carboxylic acid
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CID 23089428

Frequently Asked Questions

What is the IUPAC name of (7S,8S)-7-[(E)-hept-1-enyl]-8-hydroxy-8-methyl-6,7-dihydro-5H-naphthalene-2-carboxylic acid?
The IUPAC name of (7S,8S)-7-[(E)-hept-1-enyl]-8-hydroxy-8-methyl-6,7-dihydro-5H-naphthalene-2-carboxylic acid (CID 15548280) is (7S,8S)-7-[(E)-hept-1-enyl]-8-hydroxy-8-methyl-6,7-dihydro-5H-naphthalene-2-carboxylic acid.
What is the SMILES notation for (7S,8S)-7-[(E)-hept-1-enyl]-8-hydroxy-8-methyl-6,7-dihydro-5H-naphthalene-2-carboxylic acid?
The canonical SMILES for (7S,8S)-7-[(E)-hept-1-enyl]-8-hydroxy-8-methyl-6,7-dihydro-5H-naphthalene-2-carboxylic acid is CCCCC/C=C/[C@@H]1CCc2ccc(C(=O)O)cc2[C@@]1(C)O.
What is the InChIKey of (7S,8S)-7-[(E)-hept-1-enyl]-8-hydroxy-8-methyl-6,7-dihydro-5H-naphthalene-2-carboxylic acid?
The InChIKey is DOVVWIXVCKAWSP-WHJOBHEISA-N. The full InChI is InChI=1S/C19H26O3/c1-3-4-5-6-7-8-16-12-11-14-9-10-15(18(20)21)13-17(14)19(16,2)22/h7-10,13,16,22H,3-6,11-12H2,1-2H3,(H,20,21)/b8-7+/t16-,19+/m1/s1.
What are the key properties of (7S,8S)-7-[(E)-hept-1-enyl]-8-hydroxy-8-methyl-6,7-dihydro-5H-naphthalene-2-carboxylic acid?
(7S,8S)-7-[(E)-hept-1-enyl]-8-hydroxy-8-methyl-6,7-dihydro-5H-naphthalene-2-carboxylic acid has a molecular weight of 302.41 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8S)-7-[(E)-hept-1-enyl]-8-hydroxy-8-methyl-6,7-dihydro-5H-naphthalene-2-carboxylic acid is sourced from PubChem (CID 15548280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).