3-(3-phenylpropyl)octadecanoic acid

C27H46O2 — CID 146469520

IUPAC3-(3-phenylpropyl)octadecanoic acid
SMILESCCCCCCCCCCCCCCCC(CCCc1ccccc1)CC(=O)O
InChIInChI=1S/C27H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-21-26(24-27(28)29)23-18-22-25-19-16-14-17-20-25/h14,16-17,19-20,26H,2-13,15,18,21-24H2,1H3,(H,28,29)
InChIKeyXTZXGGOTWSDPAP-UHFFFAOYSA-N
MW402.66 g/mol
LogP8.58
Rot. Bonds20

About 3-(3-phenylpropyl)octadecanoic acid

3-(3-phenylpropyl)octadecanoic acid (PubChem CID 146469520) has the molecular formula C27H46O2 and a molecular weight of 402.66 g/mol. Its IUPAC name is 3-(3-phenylpropyl)octadecanoic acid.

Molecular Properties

Compound Name3-(3-phenylpropyl)octadecanoic acid
PubChem CID146469520
Molecular FormulaC27H46O2
Molecular Weight402.66 g/mol
Exact Mass402.35
IUPAC Name3-(3-phenylpropyl)octadecanoic acid
SMILESCCCCCCCCCCCCCCCC(CCCc1ccccc1)CC(=O)O
InChIInChI=1S/C27H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-21-26(24-27(28)29)23-18-22-25-19-16-14-17-20-25/h14,16-17,19-20,26H,2-13,15,18,21-24H2,1H3,(H,28,29)
InChIKeyXTZXGGOTWSDPAP-UHFFFAOYSA-N
XLogP8.58
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.66
LogP ≤ 58.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-tetradecyloctadecanoic acid
CID 18954670
heptylbenzene;3-methylbutanoic acid
CID 155109045
methyl (3R)-3-(2-phenylethyl)decanoate
CID 102157695
(4R)-4-butyl-6-oxo-12-phenyldodecanoic acid
CID 58252968
3-heptylpentanedioic acid
CID 14574131
2-octyldecyl 4-phenylbutanoate
CID 129279236
2-decyldodecyl 4-phenylbutanoate
CID 129279275
carbonic acid;pentylbenzene
CID 157127683
hexylbenzene;hydrogen peroxide
CID 90001206
1-phenylnonan-4-yl hydrogen carbonate
CID 67178650
2-fluoroacetic acid;nonylbenzene
CID 162096715
pentadecanoic acid;3-phenylpropylbenzene
CID 158688900

Frequently Asked Questions

What is the IUPAC name of 3-(3-phenylpropyl)octadecanoic acid?
The IUPAC name of 3-(3-phenylpropyl)octadecanoic acid (CID 146469520) is 3-(3-phenylpropyl)octadecanoic acid.
What is the SMILES notation for 3-(3-phenylpropyl)octadecanoic acid?
The canonical SMILES for 3-(3-phenylpropyl)octadecanoic acid is CCCCCCCCCCCCCCCC(CCCc1ccccc1)CC(=O)O.
What is the InChIKey of 3-(3-phenylpropyl)octadecanoic acid?
The InChIKey is XTZXGGOTWSDPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-21-26(24-27(28)29)23-18-22-25-19-16-14-17-20-25/h14,16-17,19-20,26H,2-13,15,18,21-24H2,1H3,(H,28,29).
What are the key properties of 3-(3-phenylpropyl)octadecanoic acid?
3-(3-phenylpropyl)octadecanoic acid has a molecular weight of 402.66 g/mol, XLogP of 8.58, 20 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenylpropyl)octadecanoic acid is sourced from PubChem (CID 146469520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).