7-(1-bicyclo[2.2.1]heptanyl)-3-(4-methoxyphenyl)-2-propylhept-5-enoic acid

C24H34O3 — CID 174638815

IUPAC7-(1-bicyclo[2.2.1]heptanyl)-3-(4-methoxyphenyl)-2-propylhept-5-enoic acid
SMILESCCCC(C(=O)O)C(CC=CCC12CCC(CC1)C2)c1ccc(OC)cc1
InChIInChI=1S/C24H34O3/c1-3-6-22(23(25)26)21(19-8-10-20(27-2)11-9-19)7-4-5-14-24-15-12-18(17-24)13-16-24/h4-5,8-11,18,21-22H,3,6-7,12-17H2,1-2H3,(H,25,26)
InChIKeyNYHFBQIYWKDJEC-UHFFFAOYSA-N
MW370.53 g/mol
LogP6.20
Rot. Bonds10

About 7-(1-bicyclo[2.2.1]heptanyl)-3-(4-methoxyphenyl)-2-propylhept-5-enoic acid

7-(1-bicyclo[2.2.1]heptanyl)-3-(4-methoxyphenyl)-2-propylhept-5-enoic acid (PubChem CID 174638815) has the molecular formula C24H34O3 and a molecular weight of 370.53 g/mol. Its IUPAC name is 7-(1-bicyclo[2.2.1]heptanyl)-3-(4-methoxyphenyl)-2-propylhept-5-enoic acid.

Molecular Properties

Compound Name7-(1-bicyclo[2.2.1]heptanyl)-3-(4-methoxyphenyl)-2-propylhept-5-enoic acid
PubChem CID174638815
Molecular FormulaC24H34O3
Molecular Weight370.53 g/mol
Exact Mass370.25
IUPAC Name7-(1-bicyclo[2.2.1]heptanyl)-3-(4-methoxyphenyl)-2-propylhept-5-enoic acid
SMILESCCCC(C(=O)O)C(CC=CCC12CCC(CC1)C2)c1ccc(OC)cc1
InChIInChI=1S/C24H34O3/c1-3-6-22(23(25)26)21(19-8-10-20(27-2)11-9-19)7-4-5-14-24-15-12-18(17-24)13-16-24/h4-5,8-11,18,21-22H,3,6-7,12-17H2,1-2H3,(H,25,26)
InChIKeyNYHFBQIYWKDJEC-UHFFFAOYSA-N
XLogP6.20
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.53
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-(1-bicyclo[2.2.1]heptanyl)-3-(4-bromophenyl)-2-propylhept-5-enoic acid
CID 174650758
[4-(2-methylhexan-3-yl)phenyl] bicyclo[2.2.1]heptane-1-carboxylate
CID 144660095
(2S,3R)-2-ethyl-1,3-bis(4-methoxyphenyl)pentan-1-one
CID 124640163
1-[2-bromo-2-(4-methoxyphenyl)ethyl]adamantane
CID 79987416
2-(4-methoxyphenyl)-2-(1-methylpyrrolidin-3-yl)acetic acid
CID 82383060
(2R)-2-(4-methoxyphenyl)pent-4-enoic acid
CID 124577541
2-(4-methoxyphenyl)-2-propoxyacetic acid
CID 83223962
2-ethyl-4-phenyl-3-propylhexanoic acid
CID 70503119
2-(4-cyclopropyloxyphenyl)pentanoic acid
CID 114520015
4-[(3S,4R)-4-(4-methoxyphenyl)hexan-3-yl]phenol
CID 11954178
1-bromo-4-[(1R,2S)-1-ethyl-2-(4-methoxyphenyl)butyl]benzene
CID 125465303
(2S)-2-amino-N-[cyclopropyl-(4-methoxyphenyl)methyl]pentanamide
CID 107569374

Frequently Asked Questions

What is the IUPAC name of 7-(1-bicyclo[2.2.1]heptanyl)-3-(4-methoxyphenyl)-2-propylhept-5-enoic acid?
The IUPAC name of 7-(1-bicyclo[2.2.1]heptanyl)-3-(4-methoxyphenyl)-2-propylhept-5-enoic acid (CID 174638815) is 7-(1-bicyclo[2.2.1]heptanyl)-3-(4-methoxyphenyl)-2-propylhept-5-enoic acid.
What is the SMILES notation for 7-(1-bicyclo[2.2.1]heptanyl)-3-(4-methoxyphenyl)-2-propylhept-5-enoic acid?
The canonical SMILES for 7-(1-bicyclo[2.2.1]heptanyl)-3-(4-methoxyphenyl)-2-propylhept-5-enoic acid is CCCC(C(=O)O)C(CC=CCC12CCC(CC1)C2)c1ccc(OC)cc1.
What is the InChIKey of 7-(1-bicyclo[2.2.1]heptanyl)-3-(4-methoxyphenyl)-2-propylhept-5-enoic acid?
The InChIKey is NYHFBQIYWKDJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O3/c1-3-6-22(23(25)26)21(19-8-10-20(27-2)11-9-19)7-4-5-14-24-15-12-18(17-24)13-16-24/h4-5,8-11,18,21-22H,3,6-7,12-17H2,1-2H3,(H,25,26).
What are the key properties of 7-(1-bicyclo[2.2.1]heptanyl)-3-(4-methoxyphenyl)-2-propylhept-5-enoic acid?
7-(1-bicyclo[2.2.1]heptanyl)-3-(4-methoxyphenyl)-2-propylhept-5-enoic acid has a molecular weight of 370.53 g/mol, XLogP of 6.20, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-bicyclo[2.2.1]heptanyl)-3-(4-methoxyphenyl)-2-propylhept-5-enoic acid is sourced from PubChem (CID 174638815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).