3-acetyloxytetradeca-6,12-dien-8,10-diynyl acetate

C18H22O4 — CID 54242007

IUPAC3-acetyloxytetradeca-6,12-dien-8,10-diynyl acetate
SMILESCC=CC#CC#CC=CCCC(CCOC(C)=O)OC(C)=O
InChIInChI=1S/C18H22O4/c1-4-5-6-7-8-9-10-11-12-13-18(22-17(3)20)14-15-21-16(2)19/h4-5,10-11,18H,12-15H2,1-3H3
InChIKeyQQRFFZAYQSFFQP-UHFFFAOYSA-N
MW302.37 g/mol
LogP2.79
Rot. Bonds7

About 3-acetyloxytetradeca-6,12-dien-8,10-diynyl acetate

3-acetyloxytetradeca-6,12-dien-8,10-diynyl acetate (PubChem CID 54242007) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is 3-acetyloxytetradeca-6,12-dien-8,10-diynyl acetate.

Molecular Properties

Compound Name3-acetyloxytetradeca-6,12-dien-8,10-diynyl acetate
PubChem CID54242007
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Name3-acetyloxytetradeca-6,12-dien-8,10-diynyl acetate
SMILESCC=CC#CC#CC=CCCC(CCOC(C)=O)OC(C)=O
InChIInChI=1S/C18H22O4/c1-4-5-6-7-8-9-10-11-12-13-18(22-17(3)20)14-15-21-16(2)19/h4-5,10-11,18H,12-15H2,1-3H3
InChIKeyQQRFFZAYQSFFQP-UHFFFAOYSA-N
XLogP2.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-Nonenyl acetate, (6Z)-
CID 5363389
(6E,12E)-Tetradeca-6,12-diene-8,10-diyne-1,3-diol diacetate
CID 13986101
6E-Nonenyl acetate
CID 6365752
6,8,12,14-Hexadecatetraen-10-yn-1-ol acetate
CID 6439780
(Z)-6-Decenyl acetate
CID 6435063
cis-6-Dodecenyl acetate
CID 5352898
6,11-Hexadecadien-1-ol, acetate, (E,Z)-
CID 6440740
3-Acetyloxytrideca-5,11-dien-7,9-diynyl acetate
CID 191360
Diacetylatractylodiol
CID 6443553
(E)-6-Dodecen-1-yl acetate
CID 5352890
11-Hexadecen-7-yn-1-ol, 1-acetate, (11E)-
CID 6437042
Hexadeca-6,8,12,14-tetraen-10-ynyl acetate
CID 135544

Frequently Asked Questions

What is the IUPAC name of 3-acetyloxytetradeca-6,12-dien-8,10-diynyl acetate?
The IUPAC name of 3-acetyloxytetradeca-6,12-dien-8,10-diynyl acetate (CID 54242007) is 3-acetyloxytetradeca-6,12-dien-8,10-diynyl acetate.
What is the SMILES notation for 3-acetyloxytetradeca-6,12-dien-8,10-diynyl acetate?
The canonical SMILES for 3-acetyloxytetradeca-6,12-dien-8,10-diynyl acetate is CC=CC#CC#CC=CCCC(CCOC(C)=O)OC(C)=O.
What is the InChIKey of 3-acetyloxytetradeca-6,12-dien-8,10-diynyl acetate?
The InChIKey is QQRFFZAYQSFFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O4/c1-4-5-6-7-8-9-10-11-12-13-18(22-17(3)20)14-15-21-16(2)19/h4-5,10-11,18H,12-15H2,1-3H3.
What are the key properties of 3-acetyloxytetradeca-6,12-dien-8,10-diynyl acetate?
3-acetyloxytetradeca-6,12-dien-8,10-diynyl acetate has a molecular weight of 302.37 g/mol, XLogP of 2.79, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyloxytetradeca-6,12-dien-8,10-diynyl acetate is sourced from PubChem (CID 54242007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).