8-chloroocta-1,2,6-trienyl dodecanoate

C20H33ClO2 — CID 175521595

IUPAC8-chloroocta-1,2,6-trienyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OC=C=CCCC=CCCl
InChIInChI=1S/C20H33ClO2/c1-2-3-4-5-6-7-8-11-14-17-20(22)23-19-16-13-10-9-12-15-18-21/h12-13,15,19H,2-11,14,17-18H2,1H3
InChIKeyFSSVNZMKWNNJTO-UHFFFAOYSA-N
MW340.94 g/mol
LogP6.69
Rot. Bonds15

About 8-chloroocta-1,2,6-trienyl dodecanoate

8-chloroocta-1,2,6-trienyl dodecanoate (PubChem CID 175521595) has the molecular formula C20H33ClO2 and a molecular weight of 340.94 g/mol. Its IUPAC name is 8-chloroocta-1,2,6-trienyl dodecanoate.

Molecular Properties

Compound Name8-chloroocta-1,2,6-trienyl dodecanoate
PubChem CID175521595
Molecular FormulaC20H33ClO2
Molecular Weight340.94 g/mol
Exact Mass340.22
IUPAC Name8-chloroocta-1,2,6-trienyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OC=C=CCCC=CCCl
InChIInChI=1S/C20H33ClO2/c1-2-3-4-5-6-7-8-11-14-17-20(22)23-19-16-13-10-9-12-15-18-21/h12-13,15,19H,2-11,14,17-18H2,1H3
InChIKeyFSSVNZMKWNNJTO-UHFFFAOYSA-N
XLogP6.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.94
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tetradeca-1,2-dienyl acetate
CID 145409573
tetracos-1-enyl (Z)-octadec-9-enoate
CID 174158582
[(E)-hex-1-enyl] heptacosanoate
CID 102118777
octadec-1-enyl tetradecanoate
CID 71417711
docos-1-enyl tetradecanoate
CID 141143815
[(E)-but-1-enyl] (Z)-octadec-9-enoate
CID 140786894
[(E)-pentadec-1-enyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 88826725
prop-1-enyl (Z)-octadec-9-enoate
CID 139967723
[(E)-2-ethylhex-1-enyl] (Z)-octadec-9-enoate
CID 102127431
[(Z)-hexadec-9-enoyl] hexadec-9-enoate
CID 173136221
[(Z)-octadec-9-enoyl] pentacosanoate
CID 170168004
hexadecanoyl octadec-9-enoate
CID 54275429

Frequently Asked Questions

What is the IUPAC name of 8-chloroocta-1,2,6-trienyl dodecanoate?
The IUPAC name of 8-chloroocta-1,2,6-trienyl dodecanoate (CID 175521595) is 8-chloroocta-1,2,6-trienyl dodecanoate.
What is the SMILES notation for 8-chloroocta-1,2,6-trienyl dodecanoate?
The canonical SMILES for 8-chloroocta-1,2,6-trienyl dodecanoate is CCCCCCCCCCCC(=O)OC=C=CCCC=CCCl.
What is the InChIKey of 8-chloroocta-1,2,6-trienyl dodecanoate?
The InChIKey is FSSVNZMKWNNJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33ClO2/c1-2-3-4-5-6-7-8-11-14-17-20(22)23-19-16-13-10-9-12-15-18-21/h12-13,15,19H,2-11,14,17-18H2,1H3.
What are the key properties of 8-chloroocta-1,2,6-trienyl dodecanoate?
8-chloroocta-1,2,6-trienyl dodecanoate has a molecular weight of 340.94 g/mol, XLogP of 6.69, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloroocta-1,2,6-trienyl dodecanoate is sourced from PubChem (CID 175521595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).