[(3R,6E,12E)-3-acetyloxytetradeca-6,12-dien-8,10-diynyl] acetate

C18H22O4 — CID 162971088

IUPAC[(3R,6E,12E)-3-acetyloxytetradeca-6,12-dien-8,10-diynyl] acetate
SMILESC/C=C/C#CC#C/C=C/CC[C@H](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/b5-4+,11-10+/t18-/m1/s1
InChIKeyQQRFFZAYQSFFQP-DFCFZKSTSA-N
MW302.37 g/mol
LogP2.79
Rot. Bonds7

About [(3R,6E,12E)-3-acetyloxytetradeca-6,12-dien-8,10-diynyl] acetate

[(3R,6E,12E)-3-acetyloxytetradeca-6,12-dien-8,10-diynyl] acetate (PubChem CID 162971088) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is [(3R,6E,12E)-3-acetyloxytetradeca-6,12-dien-8,10-diynyl] acetate.

Molecular Properties

Compound Name[(3R,6E,12E)-3-acetyloxytetradeca-6,12-dien-8,10-diynyl] acetate
PubChem CID162971088
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Name[(3R,6E,12E)-3-acetyloxytetradeca-6,12-dien-8,10-diynyl] acetate
SMILESC/C=C/C#CC#C/C=C/CC[C@H](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/b5-4+,11-10+/t18-/m1/s1
InChIKeyQQRFFZAYQSFFQP-DFCFZKSTSA-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

[(3R,5Z,7E,13E)-3-acetyloxypentadeca-5,7,13-trien-9,11-diynyl] acetate
CID 163190052
[(4E,6E,12E)-3-hydroxytetradeca-4,6,12-trien-8,10-diynyl] acetate
CID 15081403
[(E,2S)-2-acetyloxytridec-11-en-3,5,7,9-tetraynyl] acetate
CID 163190035
2-acetyloxytrideca-3,5,11-trien-7,9-diynyl acetate
CID 85159009
[(3R)-3-acetyloxy-4-bromobutyl] acetate
CID 87749415
[(Z)-3-acetyloxydodec-5-enyl] acetate
CID 134338925
4-acetyloxytrideca-1,5,11-trien-7,9-diyn-3-yl acetate
CID 85159008
pent-3-enyl acetate
CID 54089070
[(3S)-1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] 2-methylpropanoate
CID 162857112
[(3S,4Z,6Z)-3-acetyloxytetradeca-4,6-dien-8,10,12-triynyl] acetate
CID 162984103
[(2E,8Z)-deca-2,8-dien-4,6-diynyl] 3-methylbut-2-enoate
CID 90470855
pentadec-13-en-11-ynyl acetate
CID 154077168

Frequently Asked Questions

What is the IUPAC name of [(3R,6E,12E)-3-acetyloxytetradeca-6,12-dien-8,10-diynyl] acetate?
The IUPAC name of [(3R,6E,12E)-3-acetyloxytetradeca-6,12-dien-8,10-diynyl] acetate (CID 162971088) is [(3R,6E,12E)-3-acetyloxytetradeca-6,12-dien-8,10-diynyl] acetate.
What is the SMILES notation for [(3R,6E,12E)-3-acetyloxytetradeca-6,12-dien-8,10-diynyl] acetate?
The canonical SMILES for [(3R,6E,12E)-3-acetyloxytetradeca-6,12-dien-8,10-diynyl] acetate is C/C=C/C#CC#C/C=C/CC[C@H](CCOC(C)=O)OC(C)=O.
What is the InChIKey of [(3R,6E,12E)-3-acetyloxytetradeca-6,12-dien-8,10-diynyl] acetate?
The InChIKey is QQRFFZAYQSFFQP-DFCFZKSTSA-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/b5-4+,11-10+/t18-/m1/s1.
What are the key properties of [(3R,6E,12E)-3-acetyloxytetradeca-6,12-dien-8,10-diynyl] acetate?
[(3R,6E,12E)-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 [(3R,6E,12E)-3-acetyloxytetradeca-6,12-dien-8,10-diynyl] acetate is sourced from PubChem (CID 162971088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).