(2Z)-docosa-2,4,6,8,10,12-hexaenoyl chloride

C22H31ClO — CID 90343148

IUPAC(2Z)-docosa-2,4,6,8,10,12-hexaenoyl chloride
SMILESCCCCCCCCCC=CC=CC=CC=CC=C/C=C\C(=O)Cl
InChIInChI=1S/C22H31ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h10-21H,2-9H2,1H3/b11-10?,13-12?,15-14?,17-16?,19-18?,21-20-
InChIKeyDXAPNHFOXAMIIR-CPIIABRBSA-N
MW346.94 g/mol
LogP7.23
Rot. Bonds14

About (2Z)-docosa-2,4,6,8,10,12-hexaenoyl chloride

(2Z)-docosa-2,4,6,8,10,12-hexaenoyl chloride (PubChem CID 90343148) has the molecular formula C22H31ClO and a molecular weight of 346.94 g/mol. Its IUPAC name is (2Z)-docosa-2,4,6,8,10,12-hexaenoyl chloride.

Molecular Properties

Compound Name(2Z)-docosa-2,4,6,8,10,12-hexaenoyl chloride
PubChem CID90343148
Molecular FormulaC22H31ClO
Molecular Weight346.94 g/mol
Exact Mass346.21
IUPAC Name(2Z)-docosa-2,4,6,8,10,12-hexaenoyl chloride
SMILESCCCCCCCCCC=CC=CC=CC=CC=C/C=C\C(=O)Cl
InChIInChI=1S/C22H31ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h10-21H,2-9H2,1H3/b11-10?,13-12?,15-14?,17-16?,19-18?,21-20-
InChIKeyDXAPNHFOXAMIIR-CPIIABRBSA-N
XLogP7.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.94
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

tricosa-3,5,7,9,11,13-hexaen-2-one
CID 123320913
(3E,5E,7E)-heptadeca-3,5,7-trien-2-one
CID 167627017
pentadeca-3,5,7-trien-2-one
CID 91106763
(2E,4Z,6E,8E,10E)-docosa-2,4,6,8,10-pentaenoic acid
CID 122651989
(2E,4E,6E,8E)-henicosa-2,4,6,8-tetraenoic acid
CID 71774758
heptadeca-2,4,6-trienoic acid
CID 54182900
docosa-2,4,6,8-tetraenoic acid
CID 158920983
(2Z,4E)-docosa-2,4,6,8,10-pentaenoic acid
CID 142697366
(2E,4Z,6Z,8E,10Z)-docosa-2,4,6,8,10-pentaenoic acid
CID 122652082
(2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoic acid;(2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoic acid
CID 18424809
(2E,4E,6Z,8Z,10Z,12E)-docosa-2,4,6,8,10,12-hexaenoic acid
CID 175729583
(2E,4Z,6Z,8E)-hexadeca-2,4,6,8-tetraenoic acid
CID 21158972

Frequently Asked Questions

What is the IUPAC name of (2Z)-docosa-2,4,6,8,10,12-hexaenoyl chloride?
The IUPAC name of (2Z)-docosa-2,4,6,8,10,12-hexaenoyl chloride (CID 90343148) is (2Z)-docosa-2,4,6,8,10,12-hexaenoyl chloride.
What is the SMILES notation for (2Z)-docosa-2,4,6,8,10,12-hexaenoyl chloride?
The canonical SMILES for (2Z)-docosa-2,4,6,8,10,12-hexaenoyl chloride is CCCCCCCCCC=CC=CC=CC=CC=C/C=C\C(=O)Cl.
What is the InChIKey of (2Z)-docosa-2,4,6,8,10,12-hexaenoyl chloride?
The InChIKey is DXAPNHFOXAMIIR-CPIIABRBSA-N. The full InChI is InChI=1S/C22H31ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h10-21H,2-9H2,1H3/b11-10?,13-12?,15-14?,17-16?,19-18?,21-20-.
What are the key properties of (2Z)-docosa-2,4,6,8,10,12-hexaenoyl chloride?
(2Z)-docosa-2,4,6,8,10,12-hexaenoyl chloride has a molecular weight of 346.94 g/mol, XLogP of 7.23, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-docosa-2,4,6,8,10,12-hexaenoyl chloride is sourced from PubChem (CID 90343148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).