2-(4-nonylphenoxy)propyl (2S)-2-methylbutanoate

C23H38O3 — CID 91555651

IUPAC2-(4-nonylphenoxy)propyl (2S)-2-methylbutanoate
SMILESCCCCCCCCCc1ccc(OC(C)COC(=O)[C@@H](C)CC)cc1
InChIInChI=1S/C23H38O3/c1-5-7-8-9-10-11-12-13-21-14-16-22(17-15-21)26-20(4)18-25-23(24)19(3)6-2/h14-17,19-20H,5-13,18H2,1-4H3/t19-,20?/m0/s1
InChIKeyBAJWSCLCTCMYOR-XJDOXCRVSA-N
MW362.55 g/mol
LogP6.34
Rot. Bonds14

About 2-(4-nonylphenoxy)propyl (2S)-2-methylbutanoate

2-(4-nonylphenoxy)propyl (2S)-2-methylbutanoate (PubChem CID 91555651) has the molecular formula C23H38O3 and a molecular weight of 362.55 g/mol. Its IUPAC name is 2-(4-nonylphenoxy)propyl (2S)-2-methylbutanoate.

Molecular Properties

Compound Name2-(4-nonylphenoxy)propyl (2S)-2-methylbutanoate
PubChem CID91555651
Molecular FormulaC23H38O3
Molecular Weight362.55 g/mol
Exact Mass362.28
IUPAC Name2-(4-nonylphenoxy)propyl (2S)-2-methylbutanoate
SMILESCCCCCCCCCc1ccc(OC(C)COC(=O)[C@@H](C)CC)cc1
InChIInChI=1S/C23H38O3/c1-5-7-8-9-10-11-12-13-21-14-16-22(17-15-21)26-20(4)18-25-23(24)19(3)6-2/h14-17,19-20H,5-13,18H2,1-4H3/t19-,20?/m0/s1
InChIKeyBAJWSCLCTCMYOR-XJDOXCRVSA-N
XLogP6.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.55
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(4-hexylphenoxy)hexyl 2-methylbutanoate
CID 59705797
2-(4-octylphenoxy)propanoic acid
CID 158773320
6-(4-heptylphenoxy)heptanoic acid
CID 22902780
1-[4-(4-octylphenyl)phenyl]ethyl 2-methylbutanoate
CID 22162466
1-[4-(4-hexylphenyl)phenyl]ethyl 2-methylbutanoate
CID 22162452
1-[4-[2-(4-nonylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-methylbutanoate
CID 14766686
[4-[(2R)-1-methoxypropan-2-yl]oxyphenyl] 4-(4-pentylphenyl)benzoate
CID 67843623
[2-(4-octylphenyl)pyrimidin-5-yl] 2-methylbutanoate
CID 19843787
2-ethoxy-2-(4-nonylphenoxy)acetic acid
CID 100952243
[4-(7-methylnonyl)phenyl] 4-[(2R)-pentan-2-yl]oxybenzoate
CID 67859301
[4-[4-[(2S)-octan-2-yl]oxyphenyl]phenyl] 4-heptylbenzoate
CID 102071960
[4-(4-octylphenyl)phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
CID 102137820

Frequently Asked Questions

What is the IUPAC name of 2-(4-nonylphenoxy)propyl (2S)-2-methylbutanoate?
The IUPAC name of 2-(4-nonylphenoxy)propyl (2S)-2-methylbutanoate (CID 91555651) is 2-(4-nonylphenoxy)propyl (2S)-2-methylbutanoate.
What is the SMILES notation for 2-(4-nonylphenoxy)propyl (2S)-2-methylbutanoate?
The canonical SMILES for 2-(4-nonylphenoxy)propyl (2S)-2-methylbutanoate is CCCCCCCCCc1ccc(OC(C)COC(=O)[C@@H](C)CC)cc1.
What is the InChIKey of 2-(4-nonylphenoxy)propyl (2S)-2-methylbutanoate?
The InChIKey is BAJWSCLCTCMYOR-XJDOXCRVSA-N. The full InChI is InChI=1S/C23H38O3/c1-5-7-8-9-10-11-12-13-21-14-16-22(17-15-21)26-20(4)18-25-23(24)19(3)6-2/h14-17,19-20H,5-13,18H2,1-4H3/t19-,20?/m0/s1.
What are the key properties of 2-(4-nonylphenoxy)propyl (2S)-2-methylbutanoate?
2-(4-nonylphenoxy)propyl (2S)-2-methylbutanoate has a molecular weight of 362.55 g/mol, XLogP of 6.34, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nonylphenoxy)propyl (2S)-2-methylbutanoate is sourced from PubChem (CID 91555651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).