pentadecanoic acid;3-phenylpropylbenzene

C30H46O2 — CID 158688900

IUPACpentadecanoic acid;3-phenylpropylbenzene
SMILESCCCCCCCCCCCCCCC(=O)O.c1ccc(CCCc2ccccc2)cc1
InChIInChI=1S/C15H30O2.C15H16/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17;1-3-8-14(9-4-1)12-7-13-15-10-5-2-6-11-15/h2-14H2,1H3,(H,16,17);1-6,8-11H,7,12-13H2
InChIKeyIGBZNKYXHYFWSS-UHFFFAOYSA-N
MW438.70 g/mol
LogP9.02
Rot. Bonds17

About pentadecanoic acid;3-phenylpropylbenzene

pentadecanoic acid;3-phenylpropylbenzene (PubChem CID 158688900) has the molecular formula C30H46O2 and a molecular weight of 438.70 g/mol. Its IUPAC name is pentadecanoic acid;3-phenylpropylbenzene.

Molecular Properties

Compound Namepentadecanoic acid;3-phenylpropylbenzene
PubChem CID158688900
Molecular FormulaC30H46O2
Molecular Weight438.70 g/mol
Exact Mass438.35
IUPAC Namepentadecanoic acid;3-phenylpropylbenzene
SMILESCCCCCCCCCCCCCCC(=O)O.c1ccc(CCCc2ccccc2)cc1
InChIInChI=1S/C15H30O2.C15H16/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17;1-3-8-14(9-4-1)12-7-13-15-10-5-2-6-11-15/h2-14H2,1H3,(H,16,17);1-6,8-11H,7,12-13H2
InChIKeyIGBZNKYXHYFWSS-UHFFFAOYSA-N
XLogP9.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.70
LogP ≤ 59.02
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

15-phenylpentadecanoic acid
CID 2737151
heptanoic acid;methane;phenylmethanamine
CID 158877001
carbonic acid;pentylbenzene
CID 157127683
hexylbenzene;hydrogen peroxide
CID 90001206
benzene;hexadecanoic acid
CID 162199490
benzene;decanoic acid
CID 159351150
2-fluoroacetic acid;nonylbenzene
CID 162096715
sodium;hydride;15-phenylpentadecanoic acid;selane
CID 174846933
sodium;hydride;12-phenyldodecanoic acid;selane
CID 174847736
butylbenzene;carbonic acid
CID 158278492
pentanonacontylbenzene
CID 165359347
octylbenzene
CID 16607

Frequently Asked Questions

What is the IUPAC name of pentadecanoic acid;3-phenylpropylbenzene?
The IUPAC name of pentadecanoic acid;3-phenylpropylbenzene (CID 158688900) is pentadecanoic acid;3-phenylpropylbenzene.
What is the SMILES notation for pentadecanoic acid;3-phenylpropylbenzene?
The canonical SMILES for pentadecanoic acid;3-phenylpropylbenzene is CCCCCCCCCCCCCCC(=O)O.c1ccc(CCCc2ccccc2)cc1.
What is the InChIKey of pentadecanoic acid;3-phenylpropylbenzene?
The InChIKey is IGBZNKYXHYFWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O2.C15H16/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17;1-3-8-14(9-4-1)12-7-13-15-10-5-2-6-11-15/h2-14H2,1H3,(H,16,17);1-6,8-11H,7,12-13H2.
What are the key properties of pentadecanoic acid;3-phenylpropylbenzene?
pentadecanoic acid;3-phenylpropylbenzene has a molecular weight of 438.70 g/mol, XLogP of 9.02, 17 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecanoic acid;3-phenylpropylbenzene is sourced from PubChem (CID 158688900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).