(2-heptyl-9-methyldecyl) 3-phenylpropanoate

C27H46O2 — CID 130176670

IUPAC(2-heptyl-9-methyldecyl) 3-phenylpropanoate
SMILESCCCCCCCC(CCCCCCC(C)C)COC(=O)CCc1ccccc1
InChIInChI=1S/C27H46O2/c1-4-5-6-7-12-19-26(20-13-9-8-11-16-24(2)3)23-29-27(28)22-21-25-17-14-10-15-18-25/h10,14-15,17-18,24,26H,4-9,11-13,16,19-23H2,1-3H3
InChIKeyBJSDBGXGUYBERG-UHFFFAOYSA-N
MW402.66 g/mol
LogP8.14
Rot. Bonds18

About (2-heptyl-9-methyldecyl) 3-phenylpropanoate

(2-heptyl-9-methyldecyl) 3-phenylpropanoate (PubChem CID 130176670) has the molecular formula C27H46O2 and a molecular weight of 402.66 g/mol. Its IUPAC name is (2-heptyl-9-methyldecyl) 3-phenylpropanoate.

Molecular Properties

Compound Name(2-heptyl-9-methyldecyl) 3-phenylpropanoate
PubChem CID130176670
Molecular FormulaC27H46O2
Molecular Weight402.66 g/mol
Exact Mass402.35
IUPAC Name(2-heptyl-9-methyldecyl) 3-phenylpropanoate
SMILESCCCCCCCC(CCCCCCC(C)C)COC(=O)CCc1ccccc1
InChIInChI=1S/C27H46O2/c1-4-5-6-7-12-19-26(20-13-9-8-11-16-24(2)3)23-29-27(28)22-21-25-17-14-10-15-18-25/h10,14-15,17-18,24,26H,4-9,11-13,16,19-23H2,1-3H3
InChIKeyBJSDBGXGUYBERG-UHFFFAOYSA-N
XLogP8.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.66
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-octyldecyl 4-phenylbutanoate
CID 129279236
2-decyldodecyl 4-phenylbutanoate
CID 129279275
2-heptylundecyl 2-phenylacetate
CID 129279288
2-decyldodecyl 2-phenylacetate
CID 129279320
8-methylnonyl 3-phenylpropanoate
CID 129279386
2-methylnonyl 9-phenylnonanoate
CID 153439717
10-O-(2-ethylhexyl) 1-O-(2-phenylethyl) decanedioate
CID 118967604
[2-(octanoyloxymethyl)-7-phenylmethoxyheptyl] octanoate
CID 118165534
ethyl 4-methylpentanoate;ethyl 3-phenylpropanoate
CID 174922594
[(2R)-2-hexadecylicosyl] octanoate
CID 98094426
[(2S)-2-octyldodecyl] octadecanoate
CID 73415853
2-hexyldecyl hexadecanoate
CID 3017919

Frequently Asked Questions

What is the IUPAC name of (2-heptyl-9-methyldecyl) 3-phenylpropanoate?
The IUPAC name of (2-heptyl-9-methyldecyl) 3-phenylpropanoate (CID 130176670) is (2-heptyl-9-methyldecyl) 3-phenylpropanoate.
What is the SMILES notation for (2-heptyl-9-methyldecyl) 3-phenylpropanoate?
The canonical SMILES for (2-heptyl-9-methyldecyl) 3-phenylpropanoate is CCCCCCCC(CCCCCCC(C)C)COC(=O)CCc1ccccc1.
What is the InChIKey of (2-heptyl-9-methyldecyl) 3-phenylpropanoate?
The InChIKey is BJSDBGXGUYBERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46O2/c1-4-5-6-7-12-19-26(20-13-9-8-11-16-24(2)3)23-29-27(28)22-21-25-17-14-10-15-18-25/h10,14-15,17-18,24,26H,4-9,11-13,16,19-23H2,1-3H3.
What are the key properties of (2-heptyl-9-methyldecyl) 3-phenylpropanoate?
(2-heptyl-9-methyldecyl) 3-phenylpropanoate has a molecular weight of 402.66 g/mol, XLogP of 8.14, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-heptyl-9-methyldecyl) 3-phenylpropanoate is sourced from PubChem (CID 130176670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).