1-(7-chlorohepta-2,3-dienoxy)trideca-3,6-diene

C20H33ClO — CID 54221453

IUPAC1-(7-chlorohepta-2,3-dienoxy)trideca-3,6-diene
SMILESCCCCCCC=CCC=CCCOCC=C=CCCCCl
InChIInChI=1S/C20H33ClO/c1-2-3-4-5-6-7-8-9-10-13-16-19-22-20-17-14-11-12-15-18-21/h7-8,10-11,13,17H,2-6,9,12,15-16,18-20H2,1H3
InChIKeyQCWGLGVXIOPGPY-UHFFFAOYSA-N
MW324.94 g/mol
LogP6.60
Rot. Bonds15

About 1-(7-chlorohepta-2,3-dienoxy)trideca-3,6-diene

1-(7-chlorohepta-2,3-dienoxy)trideca-3,6-diene (PubChem CID 54221453) has the molecular formula C20H33ClO and a molecular weight of 324.94 g/mol. Its IUPAC name is 1-(7-chlorohepta-2,3-dienoxy)trideca-3,6-diene.

Molecular Properties

Compound Name1-(7-chlorohepta-2,3-dienoxy)trideca-3,6-diene
PubChem CID54221453
Molecular FormulaC20H33ClO
Molecular Weight324.94 g/mol
Exact Mass324.22
IUPAC Name1-(7-chlorohepta-2,3-dienoxy)trideca-3,6-diene
SMILESCCCCCCC=CCC=CCCOCC=C=CCCCCl
InChIInChI=1S/C20H33ClO/c1-2-3-4-5-6-7-8-9-10-13-16-19-22-20-17-14-11-12-15-18-21/h7-8,10-11,13,17H,2-6,9,12,15-16,18-20H2,1H3
InChIKeyQCWGLGVXIOPGPY-UHFFFAOYSA-N
XLogP6.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.94
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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

(Z)-1-(6-chlorohexa-2,3-dienoxy)undec-3-ene
CID 88698377
1-(7-chlorohepta-3,4-dienoxy)tetradeca-2,5-diene
CID 54296188
heptatriaconta-15,18,19-triene
CID 57100861
6-non-3-enoxyhexa-3,4-dienoic acid
CID 54452548
1-chlorotridec-4-ene
CID 54390291
(7Z,10Z)-1-bromoicosa-3,4,7,10-tetraene
CID 88698471
(E)-1-chloroheptadec-7-ene
CID 5364485
1-chlorooctadec-9-ene
CID 558046
hexatriaconta-6,9,12,24,27,30-hexaene
CID 54437867
(6Z,9Z)-nonadeca-6,9-diene
CID 14701065
pentacosa-12,13-diene
CID 174365678
(6Z,9Z)-pentacosa-6,9-diene
CID 56936115

Frequently Asked Questions

What is the IUPAC name of 1-(7-chlorohepta-2,3-dienoxy)trideca-3,6-diene?
The IUPAC name of 1-(7-chlorohepta-2,3-dienoxy)trideca-3,6-diene (CID 54221453) is 1-(7-chlorohepta-2,3-dienoxy)trideca-3,6-diene.
What is the SMILES notation for 1-(7-chlorohepta-2,3-dienoxy)trideca-3,6-diene?
The canonical SMILES for 1-(7-chlorohepta-2,3-dienoxy)trideca-3,6-diene is CCCCCCC=CCC=CCCOCC=C=CCCCCl.
What is the InChIKey of 1-(7-chlorohepta-2,3-dienoxy)trideca-3,6-diene?
The InChIKey is QCWGLGVXIOPGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33ClO/c1-2-3-4-5-6-7-8-9-10-13-16-19-22-20-17-14-11-12-15-18-21/h7-8,10-11,13,17H,2-6,9,12,15-16,18-20H2,1H3.
What are the key properties of 1-(7-chlorohepta-2,3-dienoxy)trideca-3,6-diene?
1-(7-chlorohepta-2,3-dienoxy)trideca-3,6-diene has a molecular weight of 324.94 g/mol, XLogP of 6.60, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chlorohepta-2,3-dienoxy)trideca-3,6-diene is sourced from PubChem (CID 54221453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).