methyl 6-(3-octan-4-ylphenyl)hexanoate

C21H34O2 — CID 143689376

IUPACmethyl 6-(3-octan-4-ylphenyl)hexanoate
SMILESCCCCC(CCC)c1cccc(CCCCCC(=O)OC)c1
InChIInChI=1S/C21H34O2/c1-4-6-14-19(11-5-2)20-15-10-13-18(17-20)12-8-7-9-16-21(22)23-3/h10,13,15,17,19H,4-9,11-12,14,16H2,1-3H3
InChIKeyAGVRKNAWBFUFDN-UHFFFAOYSA-N
MW318.50 g/mol
LogP6.04
Rot. Bonds12

About methyl 6-(3-octan-4-ylphenyl)hexanoate

methyl 6-(3-octan-4-ylphenyl)hexanoate (PubChem CID 143689376) has the molecular formula C21H34O2 and a molecular weight of 318.50 g/mol. Its IUPAC name is methyl 6-(3-octan-4-ylphenyl)hexanoate.

Molecular Properties

Compound Namemethyl 6-(3-octan-4-ylphenyl)hexanoate
PubChem CID143689376
Molecular FormulaC21H34O2
Molecular Weight318.50 g/mol
Exact Mass318.26
IUPAC Namemethyl 6-(3-octan-4-ylphenyl)hexanoate
SMILESCCCCC(CCC)c1cccc(CCCCCC(=O)OC)c1
InChIInChI=1S/C21H34O2/c1-4-6-14-19(11-5-2)20-15-10-13-18(17-20)12-8-7-9-16-21(22)23-3/h10,13,15,17,19H,4-9,11-12,14,16H2,1-3H3
InChIKeyAGVRKNAWBFUFDN-UHFFFAOYSA-N
XLogP6.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.50
LogP ≤ 56.04
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

methyl 3-octan-4-ylbenzoate
CID 155299316
(3-pentylphenyl) octanoate;hydrobromide
CID 174977807
methyl 4-[4-(1-chloropentyl)phenyl]butanoate
CID 10826801
methyl 7-(3-chlorosulfonylphenyl)heptanoate
CID 134247439
methyl 4-[4-(1-chlorobutyl)phenyl]butanoate
CID 10588009
methyl 4-(3-hydroxyphenyl)butanoate
CID 54142007
3-octan-4-ylphenol
CID 54137408
1-(3-nonylphenyl)butane-1-sulfonic acid
CID 22156432
methyl 8-amino-7-phenyloctanoate
CID 10060632
ethane;4-(4-hydroxyphenyl)butan-2-one;N-methyl-1-(3-nonan-4-ylphenyl)methanamine
CID 144853439
1-(3-butylphenyl)butan-1-ol
CID 158563510
methyl 5-[3-(3-hydroxypropyl)phenoxy]pentanoate
CID 10400711

Frequently Asked Questions

What is the IUPAC name of methyl 6-(3-octan-4-ylphenyl)hexanoate?
The IUPAC name of methyl 6-(3-octan-4-ylphenyl)hexanoate (CID 143689376) is methyl 6-(3-octan-4-ylphenyl)hexanoate.
What is the SMILES notation for methyl 6-(3-octan-4-ylphenyl)hexanoate?
The canonical SMILES for methyl 6-(3-octan-4-ylphenyl)hexanoate is CCCCC(CCC)c1cccc(CCCCCC(=O)OC)c1.
What is the InChIKey of methyl 6-(3-octan-4-ylphenyl)hexanoate?
The InChIKey is AGVRKNAWBFUFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O2/c1-4-6-14-19(11-5-2)20-15-10-13-18(17-20)12-8-7-9-16-21(22)23-3/h10,13,15,17,19H,4-9,11-12,14,16H2,1-3H3.
What are the key properties of methyl 6-(3-octan-4-ylphenyl)hexanoate?
methyl 6-(3-octan-4-ylphenyl)hexanoate has a molecular weight of 318.50 g/mol, XLogP of 6.04, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(3-octan-4-ylphenyl)hexanoate is sourced from PubChem (CID 143689376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).