4,5-bis(prop-2-enyl)naphthalene-1-carboxylic acid

C17H16O2 — CID 139984847

IUPAC4,5-bis(prop-2-enyl)naphthalene-1-carboxylic acid
SMILESC=CCc1cccc2c(C(=O)O)ccc(CC=C)c12
InChIInChI=1S/C17H16O2/c1-3-6-12-8-5-9-14-15(17(18)19)11-10-13(7-4-2)16(12)14/h3-5,8-11H,1-2,6-7H2,(H,18,19)
InChIKeySHWFIVVIQFEABX-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.99
Rot. Bonds5

About 4,5-bis(prop-2-enyl)naphthalene-1-carboxylic acid

4,5-bis(prop-2-enyl)naphthalene-1-carboxylic acid (PubChem CID 139984847) has the molecular formula C17H16O2 and a molecular weight of 252.31 g/mol. Its IUPAC name is 4,5-bis(prop-2-enyl)naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name4,5-bis(prop-2-enyl)naphthalene-1-carboxylic acid
PubChem CID139984847
Molecular FormulaC17H16O2
Molecular Weight252.31 g/mol
Exact Mass252.12
IUPAC Name4,5-bis(prop-2-enyl)naphthalene-1-carboxylic acid
SMILESC=CCc1cccc2c(C(=O)O)ccc(CC=C)c12
InChIInChI=1S/C17H16O2/c1-3-6-12-8-5-9-14-15(17(18)19)11-10-13(7-4-2)16(12)14/h3-5,8-11H,1-2,6-7H2,(H,18,19)
InChIKeySHWFIVVIQFEABX-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

2-prop-2-enylbenzoic acid
CID 2752991
3,5-bis(prop-2-enyl)naphthalene-2-carboxylic acid
CID 139984848
carbonic acid;formaldehyde;1-prop-2-enylnaphthalene
CID 175360952
3,4-bis(prop-2-enyl)phthalic acid;phthalic acid
CID 175060882
3-hydroxy-2-methyl-4-prop-2-enylbenzoic acid
CID 90408616
8-prop-2-enylnaphthalene-1,6-dicarboxylic acid
CID 139984792
3-benzyl-4-prop-2-enylphthalic acid
CID 66633539
formaldehyde;1-prop-2-enylnaphthalene
CID 69326534
5-prop-2-enylnaphthalen-1-ol
CID 139534699
4,5-dichloronaphthalene-1-carboxylic acid
CID 56990997
4-[2-(4-carboxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylbenzoic acid
CID 139984801
2-[2-oxo-2-(prop-2-enylamino)ethyl]benzoic acid
CID 115923567

Frequently Asked Questions

What is the IUPAC name of 4,5-bis(prop-2-enyl)naphthalene-1-carboxylic acid?
The IUPAC name of 4,5-bis(prop-2-enyl)naphthalene-1-carboxylic acid (CID 139984847) is 4,5-bis(prop-2-enyl)naphthalene-1-carboxylic acid.
What is the SMILES notation for 4,5-bis(prop-2-enyl)naphthalene-1-carboxylic acid?
The canonical SMILES for 4,5-bis(prop-2-enyl)naphthalene-1-carboxylic acid is C=CCc1cccc2c(C(=O)O)ccc(CC=C)c12.
What is the InChIKey of 4,5-bis(prop-2-enyl)naphthalene-1-carboxylic acid?
The InChIKey is SHWFIVVIQFEABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O2/c1-3-6-12-8-5-9-14-15(17(18)19)11-10-13(7-4-2)16(12)14/h3-5,8-11H,1-2,6-7H2,(H,18,19).
What are the key properties of 4,5-bis(prop-2-enyl)naphthalene-1-carboxylic acid?
4,5-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 4,5-bis(prop-2-enyl)naphthalene-1-carboxylic acid is sourced from PubChem (CID 139984847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).