ethyl 13-methyltetradec-2-enoate

C17H32O2 — CID 71332881

IUPACethyl 13-methyltetradec-2-enoate
SMILESCCOC(=O)C=CCCCCCCCCCC(C)C
InChIInChI=1S/C17H32O2/c1-4-19-17(18)15-13-11-9-7-5-6-8-10-12-14-16(2)3/h13,15-16H,4-12,14H2,1-3H3
InChIKeySLLLGDYNVWPBCT-UHFFFAOYSA-N
MW268.44 g/mol
LogP5.27
Rot. Bonds12

About ethyl 13-methyltetradec-2-enoate

ethyl 13-methyltetradec-2-enoate (PubChem CID 71332881) has the molecular formula C17H32O2 and a molecular weight of 268.44 g/mol. Its IUPAC name is ethyl 13-methyltetradec-2-enoate.

Molecular Properties

Compound Nameethyl 13-methyltetradec-2-enoate
PubChem CID71332881
Molecular FormulaC17H32O2
Molecular Weight268.44 g/mol
Exact Mass268.24
IUPAC Nameethyl 13-methyltetradec-2-enoate
SMILESCCOC(=O)C=CCCCCCCCCCC(C)C
InChIInChI=1S/C17H32O2/c1-4-19-17(18)15-13-11-9-7-5-6-8-10-12-14-16(2)3/h13,15-16H,4-12,14H2,1-3H3
InChIKeySLLLGDYNVWPBCT-UHFFFAOYSA-N
XLogP5.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.44
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-10-hydroxyundec-2-enoate
CID 11572146
ethyl (E)-octadec-2-enoate
CID 10913939
ethyl tridec-2-enoate
CID 54010960
ethyl (E)-7-hydroxyoct-2-enoate
CID 5368922
ethyl (2Z)-deca-2,9-dienoate
CID 141142906
ethyl 8-bromooct-2-enoate
CID 71343467
ethyl (E)-7-aminohept-2-enoate
CID 55267330
10-methylundec-3-en-2-one
CID 154192046
ethyl (16Z)-docosa-2,13,16-trienoate
CID 175935939
ethyl (E)-10,10,10-trifluorodec-2-enoate
CID 86672773
9-methyldec-2-enethioic S-acid
CID 175046578
ethyl (2E,8E)-undeca-2,8,10-trienoate
CID 15013142

Frequently Asked Questions

What is the IUPAC name of ethyl 13-methyltetradec-2-enoate?
The IUPAC name of ethyl 13-methyltetradec-2-enoate (CID 71332881) is ethyl 13-methyltetradec-2-enoate.
What is the SMILES notation for ethyl 13-methyltetradec-2-enoate?
The canonical SMILES for ethyl 13-methyltetradec-2-enoate is CCOC(=O)C=CCCCCCCCCCC(C)C.
What is the InChIKey of ethyl 13-methyltetradec-2-enoate?
The InChIKey is SLLLGDYNVWPBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O2/c1-4-19-17(18)15-13-11-9-7-5-6-8-10-12-14-16(2)3/h13,15-16H,4-12,14H2,1-3H3.
What are the key properties of ethyl 13-methyltetradec-2-enoate?
ethyl 13-methyltetradec-2-enoate has a molecular weight of 268.44 g/mol, XLogP of 5.27, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 13-methyltetradec-2-enoate is sourced from PubChem (CID 71332881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).