1-O-dodecyl 4-O-[(Z)-hex-3-enyl] butanedioate

C22H40O4 — CID 91697897

IUPAC1-O-dodecyl 4-O-[(Z)-hex-3-enyl] butanedioate
SMILESCC/C=C\CCOC(=O)CCC(=O)OCCCCCCCCCCCC
InChIInChI=1S/C22H40O4/c1-3-5-7-9-10-11-12-13-14-16-20-26-22(24)18-17-21(23)25-19-15-8-6-4-2/h6,8H,3-5,7,9-20H2,1-2H3/b8-6-
InChIKeyWEOYHYPDZOOPAJ-VURMDHGXSA-N
MW368.56 g/mol
LogP6.13
Rot. Bonds18

About 1-O-dodecyl 4-O-[(Z)-hex-3-enyl] butanedioate

1-O-dodecyl 4-O-[(Z)-hex-3-enyl] butanedioate (PubChem CID 91697897) has the molecular formula C22H40O4 and a molecular weight of 368.56 g/mol. Its IUPAC name is 1-O-dodecyl 4-O-[(Z)-hex-3-enyl] butanedioate.

Molecular Properties

Compound Name1-O-dodecyl 4-O-[(Z)-hex-3-enyl] butanedioate
PubChem CID91697897
Molecular FormulaC22H40O4
Molecular Weight368.56 g/mol
Exact Mass368.29
IUPAC Name1-O-dodecyl 4-O-[(Z)-hex-3-enyl] butanedioate
SMILESCC/C=C\CCOC(=O)CCC(=O)OCCCCCCCCCCCC
InChIInChI=1S/C22H40O4/c1-3-5-7-9-10-11-12-13-14-16-20-26-22(24)18-17-21(23)25-19-15-8-6-4-2/h6,8H,3-5,7,9-20H2,1-2H3/b8-6-
InChIKeyWEOYHYPDZOOPAJ-VURMDHGXSA-N
XLogP6.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Hex-3-enyl hexadecanoate
CID 53936829
Decanoic acid, 3-hexenyl ester, (Z)-
CID 5367684
(Z)-3-Hexenyl hexadecanoate
CID 56936004
Myristoleyl arachidonate
CID 56935942
Oleyl arachidonate
CID 56935964
ethyl (E,7S)-7-methoxytetradec-4-enoate
CID 102153727
Octyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 6437641
bis[(Z)-octadec-9-enyl] hexanedioate
CID 20839591
Octadec-9-en-1-yl butanoate
CID 54521729
Oleyl caproate
CID 88196350
Palmityl arachidonate
CID 91750312
Arachidyl arachidonate
CID 91750352

Frequently Asked Questions

What is the IUPAC name of 1-O-dodecyl 4-O-[(Z)-hex-3-enyl] butanedioate?
The IUPAC name of 1-O-dodecyl 4-O-[(Z)-hex-3-enyl] butanedioate (CID 91697897) is 1-O-dodecyl 4-O-[(Z)-hex-3-enyl] butanedioate.
What is the SMILES notation for 1-O-dodecyl 4-O-[(Z)-hex-3-enyl] butanedioate?
The canonical SMILES for 1-O-dodecyl 4-O-[(Z)-hex-3-enyl] butanedioate is CC/C=C\CCOC(=O)CCC(=O)OCCCCCCCCCCCC.
What is the InChIKey of 1-O-dodecyl 4-O-[(Z)-hex-3-enyl] butanedioate?
The InChIKey is WEOYHYPDZOOPAJ-VURMDHGXSA-N. The full InChI is InChI=1S/C22H40O4/c1-3-5-7-9-10-11-12-13-14-16-20-26-22(24)18-17-21(23)25-19-15-8-6-4-2/h6,8H,3-5,7,9-20H2,1-2H3/b8-6-.
What are the key properties of 1-O-dodecyl 4-O-[(Z)-hex-3-enyl] butanedioate?
1-O-dodecyl 4-O-[(Z)-hex-3-enyl] butanedioate has a molecular weight of 368.56 g/mol, XLogP of 6.13, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-dodecyl 4-O-[(Z)-hex-3-enyl] butanedioate is sourced from PubChem (CID 91697897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).