3-oxotetradec-6-en-8,10,12-triynyl 3-methylbutanoate

C19H22O3 — CID 162985929

IUPAC3-oxotetradec-6-en-8,10,12-triynyl 3-methylbutanoate
SMILESCC#CC#CC#CC=CCCC(=O)CCOC(=O)CC(C)C
InChIInChI=1S/C19H22O3/c1-4-5-6-7-8-9-10-11-12-13-18(20)14-15-22-19(21)16-17(2)3/h10-11,17H,12-16H2,1-3H3
InChIKeyWMXIJAYFGVPAFS-UHFFFAOYSA-N
MW298.38 g/mol
LogP2.90
Rot. Bonds8

About 3-oxotetradec-6-en-8,10,12-triynyl 3-methylbutanoate

3-oxotetradec-6-en-8,10,12-triynyl 3-methylbutanoate (PubChem CID 162985929) has the molecular formula C19H22O3 and a molecular weight of 298.38 g/mol. Its IUPAC name is 3-oxotetradec-6-en-8,10,12-triynyl 3-methylbutanoate.

Molecular Properties

Compound Name3-oxotetradec-6-en-8,10,12-triynyl 3-methylbutanoate
PubChem CID162985929
Molecular FormulaC19H22O3
Molecular Weight298.38 g/mol
Exact Mass298.16
IUPAC Name3-oxotetradec-6-en-8,10,12-triynyl 3-methylbutanoate
SMILESCC#CC#CC#CC=CCCC(=O)CCOC(=O)CC(C)C
InChIInChI=1S/C19H22O3/c1-4-5-6-7-8-9-10-11-12-13-18(20)14-15-22-19(21)16-17(2)3/h10-11,17H,12-16H2,1-3H3
InChIKeyWMXIJAYFGVPAFS-UHFFFAOYSA-N
XLogP2.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Undecenoic acid, 3-methylbutyl ester
CID 6437805
(4-Ethyl-3-oxohexyl) 4-ethylhex-3-enoate
CID 14191321
1-(2-Methylpropoxy)tetradeca-6,12-dien-8,10-diyn-3-one
CID 162988017
ethyl (E)-2-acetylhex-4-enoate
CID 5970460
ethyl (Z)-2-acetylhex-4-enoate
CID 54603270
ethyl (E)-2-acetyldodec-4-enoate
CID 11807703
(5E)-3-acetyl-1-oxacycloundec-5-en-2-one
CID 135006499
(5E)-3-acetyl-1-oxacyclotridec-5-en-2-one
CID 135006888
(5E)-3-acetyl-1-oxacyclododec-5-en-2-one
CID 135057100
(6E)-9-acetyl-2,3,4,5,8,9-hexahydrooxecin-10-one
CID 135057289
3-Methylbutyl undec-6-enoate
CID 114601
ethyl (E)-2-acetyloct-4-enoate
CID 11458522

Frequently Asked Questions

What is the IUPAC name of 3-oxotetradec-6-en-8,10,12-triynyl 3-methylbutanoate?
The IUPAC name of 3-oxotetradec-6-en-8,10,12-triynyl 3-methylbutanoate (CID 162985929) is 3-oxotetradec-6-en-8,10,12-triynyl 3-methylbutanoate.
What is the SMILES notation for 3-oxotetradec-6-en-8,10,12-triynyl 3-methylbutanoate?
The canonical SMILES for 3-oxotetradec-6-en-8,10,12-triynyl 3-methylbutanoate is CC#CC#CC#CC=CCCC(=O)CCOC(=O)CC(C)C.
What is the InChIKey of 3-oxotetradec-6-en-8,10,12-triynyl 3-methylbutanoate?
The InChIKey is WMXIJAYFGVPAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O3/c1-4-5-6-7-8-9-10-11-12-13-18(20)14-15-22-19(21)16-17(2)3/h10-11,17H,12-16H2,1-3H3.
What are the key properties of 3-oxotetradec-6-en-8,10,12-triynyl 3-methylbutanoate?
3-oxotetradec-6-en-8,10,12-triynyl 3-methylbutanoate has a molecular weight of 298.38 g/mol, XLogP of 2.90, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxotetradec-6-en-8,10,12-triynyl 3-methylbutanoate is sourced from PubChem (CID 162985929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).