heptane;phenyl 4-methylbenzoate

C21H28O2 — CID 174915519

IUPACheptane;phenyl 4-methylbenzoate
SMILESCCCCCCC.Cc1ccc(C(=O)Oc2ccccc2)cc1
InChIInChI=1S/C14H12O2.C7H16/c1-11-7-9-12(10-8-11)14(15)16-13-5-3-2-4-6-13;1-3-5-7-6-4-2/h2-10H,1H3;3-7H2,1-2H3
InChIKeyZSNFACJKMMUJHM-UHFFFAOYSA-N
MW312.45 g/mol
LogP6.19
Rot. Bonds6

About heptane;phenyl 4-methylbenzoate

heptane;phenyl 4-methylbenzoate (PubChem CID 174915519) has the molecular formula C21H28O2 and a molecular weight of 312.45 g/mol. Its IUPAC name is heptane;phenyl 4-methylbenzoate.

Molecular Properties

Compound Nameheptane;phenyl 4-methylbenzoate
PubChem CID174915519
Molecular FormulaC21H28O2
Molecular Weight312.45 g/mol
Exact Mass312.21
IUPAC Nameheptane;phenyl 4-methylbenzoate
SMILESCCCCCCC.Cc1ccc(C(=O)Oc2ccccc2)cc1
InChIInChI=1S/C14H12O2.C7H16/c1-11-7-9-12(10-8-11)14(15)16-13-5-3-2-4-6-13;1-3-5-7-6-4-2/h2-10H,1H3;3-7H2,1-2H3
InChIKeyZSNFACJKMMUJHM-UHFFFAOYSA-N
XLogP6.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.45
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

phenyl 4-octadecylbenzoate
CID 23321542
(4-hexoxyphenyl) 4-methylbenzoate
CID 7573884
phenyl 4-(4-undecoxyphenyl)benzoate
CID 23178776
(4-pentoxyphenyl) 4-methylbenzoate
CID 58933293
(4-methylphenyl) 4-butoxybenzoate
CID 23011518
(4-methylphenyl) 4-pentylbenzoate
CID 22089472
(4-phenylphenyl) 4-nonoxybenzoate
CID 71386628
(4-methylphenyl) 4-(4-heptylphenyl)benzoate
CID 54205578
phenyl 4-[(4-methylphenoxy)methoxy]benzoate
CID 21306270
decyl 4-(4-benzoyloxyphenyl)benzoate
CID 102207289
[4-(2-methyloctan-2-yloxycarbonyl)phenyl] 4-methylbenzoate
CID 91549550
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898

Frequently Asked Questions

What is the IUPAC name of heptane;phenyl 4-methylbenzoate?
The IUPAC name of heptane;phenyl 4-methylbenzoate (CID 174915519) is heptane;phenyl 4-methylbenzoate.
What is the SMILES notation for heptane;phenyl 4-methylbenzoate?
The canonical SMILES for heptane;phenyl 4-methylbenzoate is CCCCCCC.Cc1ccc(C(=O)Oc2ccccc2)cc1.
What is the InChIKey of heptane;phenyl 4-methylbenzoate?
The InChIKey is ZSNFACJKMMUJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O2.C7H16/c1-11-7-9-12(10-8-11)14(15)16-13-5-3-2-4-6-13;1-3-5-7-6-4-2/h2-10H,1H3;3-7H2,1-2H3.
What are the key properties of heptane;phenyl 4-methylbenzoate?
heptane;phenyl 4-methylbenzoate has a molecular weight of 312.45 g/mol, XLogP of 6.19, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptane;phenyl 4-methylbenzoate is sourced from PubChem (CID 174915519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).