3,7-bis(prop-2-enyl)naphthalene-1-carboxylic acid

C17H16O2 — CID 139984857

IUPAC3,7-bis(prop-2-enyl)naphthalene-1-carboxylic acid
SMILESC=CCc1cc(C(=O)O)c2cc(CC=C)ccc2c1
InChIInChI=1S/C17H16O2/c1-3-5-12-7-8-14-9-13(6-4-2)11-16(17(18)19)15(14)10-12/h3-4,7-11H,1-2,5-6H2,(H,18,19)
InChIKeyVSWBIHZVUMNXGL-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.99
Rot. Bonds5

About 3,7-bis(prop-2-enyl)naphthalene-1-carboxylic acid

3,7-bis(prop-2-enyl)naphthalene-1-carboxylic acid (PubChem CID 139984857) has the molecular formula C17H16O2 and a molecular weight of 252.31 g/mol. Its IUPAC name is 3,7-bis(prop-2-enyl)naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name3,7-bis(prop-2-enyl)naphthalene-1-carboxylic acid
PubChem CID139984857
Molecular FormulaC17H16O2
Molecular Weight252.31 g/mol
Exact Mass252.12
IUPAC Name3,7-bis(prop-2-enyl)naphthalene-1-carboxylic acid
SMILESC=CCc1cc(C(=O)O)c2cc(CC=C)ccc2c1
InChIInChI=1S/C17H16O2/c1-3-5-12-7-8-14-9-13(6-4-2)11-16(17(18)19)15(14)10-12/h3-4,7-11H,1-2,5-6H2,(H,18,19)
InChIKeyVSWBIHZVUMNXGL-UHFFFAOYSA-N
XLogP3.99
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.99
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

3-hydroxy-7-prop-2-enylnaphthalene-2-carboxylic acid
CID 23558379
4,6,8-tris(prop-2-enyl)naphthalene-2-carboxylic acid
CID 139984859
3-prop-2-enylphenanthrene
CID 141440932
5-prop-2-enylbenzene-1,3-dicarboxylic acid
CID 22022689
methyl 6-prop-2-enylnaphthalene-2-carboxylate
CID 163936800
3,5-bis(prop-2-enyl)naphthalene-2-carboxylic acid
CID 139984848
bis(2-hydroxy-3-methoxy-5-prop-2-enylbenzoic acid);zinc
CID 175804048
5-amino-3-prop-2-enylquinoline-6-carboxylic acid
CID 67934082
2-(5-prop-2-enylindazol-2-yl)pyridine-3-carboxylic acid
CID 155409406
2-chloro-7-prop-2-enylnaphthalene
CID 58656022
7-prop-2-enylnaphthalen-2-amine
CID 144549063
2-prop-2-enylbenzoic acid
CID 2752991

Frequently Asked Questions

What is the IUPAC name of 3,7-bis(prop-2-enyl)naphthalene-1-carboxylic acid?
The IUPAC name of 3,7-bis(prop-2-enyl)naphthalene-1-carboxylic acid (CID 139984857) is 3,7-bis(prop-2-enyl)naphthalene-1-carboxylic acid.
What is the SMILES notation for 3,7-bis(prop-2-enyl)naphthalene-1-carboxylic acid?
The canonical SMILES for 3,7-bis(prop-2-enyl)naphthalene-1-carboxylic acid is C=CCc1cc(C(=O)O)c2cc(CC=C)ccc2c1.
What is the InChIKey of 3,7-bis(prop-2-enyl)naphthalene-1-carboxylic acid?
The InChIKey is VSWBIHZVUMNXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O2/c1-3-5-12-7-8-14-9-13(6-4-2)11-16(17(18)19)15(14)10-12/h3-4,7-11H,1-2,5-6H2,(H,18,19).
What are the key properties of 3,7-bis(prop-2-enyl)naphthalene-1-carboxylic acid?
3,7-bis(prop-2-enyl)naphthalene-1-carboxylic acid has a molecular weight of 252.31 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-bis(prop-2-enyl)naphthalene-1-carboxylic acid is sourced from PubChem (CID 139984857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).