(2-methyl-4-oxotetradec-13-en-2-yl) formate

C16H28O3 — CID 56993251

IUPAC(2-methyl-4-oxotetradec-13-en-2-yl) formate
SMILESC=CCCCCCCCCC(=O)CC(C)(C)OC=O
InChIInChI=1S/C16H28O3/c1-4-5-6-7-8-9-10-11-12-15(18)13-16(2,3)19-14-17/h4,14H,1,5-13H2,2-3H3
InChIKeyYSYVTGZKWWTYNA-UHFFFAOYSA-N
MW268.40 g/mol
LogP4.20
Rot. Bonds13

About (2-methyl-4-oxotetradec-13-en-2-yl) formate

(2-methyl-4-oxotetradec-13-en-2-yl) formate (PubChem CID 56993251) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is (2-methyl-4-oxotetradec-13-en-2-yl) formate.

Molecular Properties

Compound Name(2-methyl-4-oxotetradec-13-en-2-yl) formate
PubChem CID56993251
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name(2-methyl-4-oxotetradec-13-en-2-yl) formate
SMILESC=CCCCCCCCCC(=O)CC(C)(C)OC=O
InChIInChI=1S/C16H28O3/c1-4-5-6-7-8-9-10-11-12-15(18)13-16(2,3)19-14-17/h4,14H,1,5-13H2,2-3H3
InChIKeyYSYVTGZKWWTYNA-UHFFFAOYSA-N
XLogP4.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl 6-methyl-3-oxo-2-prop-2-enylhept-6-enoate
CID 13929061
Ethyl 2-acetyltridec-12-enoate
CID 15643676
Methyl 2-but-3-enyl-3-oxooctanoate
CID 101432313
Methyl 2-acetyl-3-ethenyloctanoate
CID 132536244
Methyl 2-acetyl-3-ethenyloct-7-enoate
CID 134981658
Ethyl 3-oxo-2-pent-4-enylnon-8-enoate
CID 135039192
Ethyl 2-methyl-3-oxodec-9-enoate
CID 135085963
Methyl 3-ethenyl-2-(2-methylpropanoyl)octanoate
CID 176427527
Methyl (6S)-6-methyl-3-oxo-7-octenoate
CID 134731255
Methyl 2-oct-7-enyl-3-oxododec-11-enoate
CID 11232996
2,6-Dimethyl-7-octen-2-yl 3-(nonanyl)-3-oxo-propionate
CID 21932478
tert-butyl (2S)-2-formylnon-8-enoate
CID 87270865

Frequently Asked Questions

What is the IUPAC name of (2-methyl-4-oxotetradec-13-en-2-yl) formate?
The IUPAC name of (2-methyl-4-oxotetradec-13-en-2-yl) formate (CID 56993251) is (2-methyl-4-oxotetradec-13-en-2-yl) formate.
What is the SMILES notation for (2-methyl-4-oxotetradec-13-en-2-yl) formate?
The canonical SMILES for (2-methyl-4-oxotetradec-13-en-2-yl) formate is C=CCCCCCCCCC(=O)CC(C)(C)OC=O.
What is the InChIKey of (2-methyl-4-oxotetradec-13-en-2-yl) formate?
The InChIKey is YSYVTGZKWWTYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O3/c1-4-5-6-7-8-9-10-11-12-15(18)13-16(2,3)19-14-17/h4,14H,1,5-13H2,2-3H3.
What are the key properties of (2-methyl-4-oxotetradec-13-en-2-yl) formate?
(2-methyl-4-oxotetradec-13-en-2-yl) formate has a molecular weight of 268.40 g/mol, XLogP of 4.20, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-4-oxotetradec-13-en-2-yl) formate is sourced from PubChem (CID 56993251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).