[(3R)-9-methyldecan-3-yl] oxirane-2-carboxylate

C14H26O3 — CID 175193809

IUPAC[(3R)-9-methyldecan-3-yl] oxirane-2-carboxylate
SMILESCC[C@H](CCCCCC(C)C)OC(=O)C1CO1
InChIInChI=1S/C14H26O3/c1-4-12(17-14(15)13-10-16-13)9-7-5-6-8-11(2)3/h11-13H,4-10H2,1-3H3/t12-,13?/m1/s1
InChIKeyPRDCSVICEDQIHR-PZORYLMUSA-N
MW242.36 g/mol
LogP3.31
Rot. Bonds9

About [(3R)-9-methyldecan-3-yl] oxirane-2-carboxylate

[(3R)-9-methyldecan-3-yl] oxirane-2-carboxylate (PubChem CID 175193809) has the molecular formula C14H26O3 and a molecular weight of 242.36 g/mol. Its IUPAC name is [(3R)-9-methyldecan-3-yl] oxirane-2-carboxylate.

Molecular Properties

Compound Name[(3R)-9-methyldecan-3-yl] oxirane-2-carboxylate
PubChem CID175193809
Molecular FormulaC14H26O3
Molecular Weight242.36 g/mol
Exact Mass242.19
IUPAC Name[(3R)-9-methyldecan-3-yl] oxirane-2-carboxylate
SMILESCC[C@H](CCCCCC(C)C)OC(=O)C1CO1
InChIInChI=1S/C14H26O3/c1-4-12(17-14(15)13-10-16-13)9-7-5-6-8-11(2)3/h11-13H,4-10H2,1-3H3/t12-,13?/m1/s1
InChIKeyPRDCSVICEDQIHR-PZORYLMUSA-N
XLogP3.31
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(10-methylundecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262823
4-(9-methyldecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262736
CID 158946872
CID 158946872
6-(17-methyloctadecan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 69473790
tetradecan-3-yl cyclopropanecarboxylate
CID 549496
tridecan-3-yl cyclopropanecarboxylate
CID 549494
[(3S)-octan-3-yl] 16-methylheptadecanoate
CID 124579030
2-methyl-10-(11-methyldodecan-3-yloxy)dodecane
CID 158091351
tetradecan-3-yl cyclobutanecarboxylate
CID 544011
4-(2,17-dimethyloctadecan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262571
4-(19-methylicosan-9-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262721
4-(16-methylheptadecan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262658

Frequently Asked Questions

What is the IUPAC name of [(3R)-9-methyldecan-3-yl] oxirane-2-carboxylate?
The IUPAC name of [(3R)-9-methyldecan-3-yl] oxirane-2-carboxylate (CID 175193809) is [(3R)-9-methyldecan-3-yl] oxirane-2-carboxylate.
What is the SMILES notation for [(3R)-9-methyldecan-3-yl] oxirane-2-carboxylate?
The canonical SMILES for [(3R)-9-methyldecan-3-yl] oxirane-2-carboxylate is CC[C@H](CCCCCC(C)C)OC(=O)C1CO1.
What is the InChIKey of [(3R)-9-methyldecan-3-yl] oxirane-2-carboxylate?
The InChIKey is PRDCSVICEDQIHR-PZORYLMUSA-N. The full InChI is InChI=1S/C14H26O3/c1-4-12(17-14(15)13-10-16-13)9-7-5-6-8-11(2)3/h11-13H,4-10H2,1-3H3/t12-,13?/m1/s1.
What are the key properties of [(3R)-9-methyldecan-3-yl] oxirane-2-carboxylate?
[(3R)-9-methyldecan-3-yl] oxirane-2-carboxylate has a molecular weight of 242.36 g/mol, XLogP of 3.31, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-9-methyldecan-3-yl] oxirane-2-carboxylate is sourced from PubChem (CID 175193809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).