(7Z,13E,15Z)-16-chlorohexadeca-7,13,15-trien-9,11-diyn-2-one

C16H17ClO — CID 23252098

IUPAC(7Z,13E,15Z)-16-chlorohexadeca-7,13,15-trien-9,11-diyn-2-one
SMILESCC(=O)CCCC/C=C\C#CC#C/C=C/C=C\Cl
InChIInChI=1S/C16H17ClO/c1-16(18)14-12-10-8-6-4-2-3-5-7-9-11-13-15-17/h4,6,9,11,13,15H,8,10,12,14H2,1H3/b6-4-,11-9+,15-13-
InChIKeyQIGXBZBQCBMKBS-OHOUXBLXSA-N
MW260.76 g/mol
LogP4.01
Rot. Bonds6

About (7Z,13E,15Z)-16-chlorohexadeca-7,13,15-trien-9,11-diyn-2-one

(7Z,13E,15Z)-16-chlorohexadeca-7,13,15-trien-9,11-diyn-2-one (PubChem CID 23252098) has the molecular formula C16H17ClO and a molecular weight of 260.76 g/mol. Its IUPAC name is (7Z,13E,15Z)-16-chlorohexadeca-7,13,15-trien-9,11-diyn-2-one.

Molecular Properties

Compound Name(7Z,13E,15Z)-16-chlorohexadeca-7,13,15-trien-9,11-diyn-2-one
PubChem CID23252098
Molecular FormulaC16H17ClO
Molecular Weight260.76 g/mol
Exact Mass260.10
IUPAC Name(7Z,13E,15Z)-16-chlorohexadeca-7,13,15-trien-9,11-diyn-2-one
SMILESCC(=O)CCCC/C=C\C#CC#C/C=C/C=C\Cl
InChIInChI=1S/C16H17ClO/c1-16(18)14-12-10-8-6-4-2-3-5-7-9-11-13-15-17/h4,6,9,11,13,15H,8,10,12,14H2,1H3/b6-4-,11-9+,15-13-
InChIKeyQIGXBZBQCBMKBS-OHOUXBLXSA-N
XLogP4.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.76
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

hexadeca-6,8,14-trien-10,12-diynoic acid
CID 85034016
hexadec-8-ene-2,15-dione
CID 91429732
(Z)-11-phenylundec-8-en-10-yn-2-one
CID 25186776
dodec-7-en-2-one
CID 123882998
nonadeca-11,13-dien-2-one
CID 72744637
nonadeca-9,11-dien-2-one
CID 76564066
(11E)-trideca-9,11-dien-2-one
CID 161147257
pentadeca-2,8,10-trien-4,6-diynyl acetate
CID 162933656
(Z)-heptadec-7-en-2-one
CID 90307080
(Z)-pentacos-16-en-2-one
CID 90307095
(E)-dotriacont-23-en-2-one
CID 5365248
(Z)-tricos-16-en-2-one
CID 134866400

Frequently Asked Questions

What is the IUPAC name of (7Z,13E,15Z)-16-chlorohexadeca-7,13,15-trien-9,11-diyn-2-one?
The IUPAC name of (7Z,13E,15Z)-16-chlorohexadeca-7,13,15-trien-9,11-diyn-2-one (CID 23252098) is (7Z,13E,15Z)-16-chlorohexadeca-7,13,15-trien-9,11-diyn-2-one.
What is the SMILES notation for (7Z,13E,15Z)-16-chlorohexadeca-7,13,15-trien-9,11-diyn-2-one?
The canonical SMILES for (7Z,13E,15Z)-16-chlorohexadeca-7,13,15-trien-9,11-diyn-2-one is CC(=O)CCCC/C=C\C#CC#C/C=C/C=C\Cl.
What is the InChIKey of (7Z,13E,15Z)-16-chlorohexadeca-7,13,15-trien-9,11-diyn-2-one?
The InChIKey is QIGXBZBQCBMKBS-OHOUXBLXSA-N. The full InChI is InChI=1S/C16H17ClO/c1-16(18)14-12-10-8-6-4-2-3-5-7-9-11-13-15-17/h4,6,9,11,13,15H,8,10,12,14H2,1H3/b6-4-,11-9+,15-13-.
What are the key properties of (7Z,13E,15Z)-16-chlorohexadeca-7,13,15-trien-9,11-diyn-2-one?
(7Z,13E,15Z)-16-chlorohexadeca-7,13,15-trien-9,11-diyn-2-one has a molecular weight of 260.76 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z,13E,15Z)-16-chlorohexadeca-7,13,15-trien-9,11-diyn-2-one is sourced from PubChem (CID 23252098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).