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

C21H38O4 — CID 91697896

IUPAC4-O-[(Z)-hex-3-enyl] 1-O-undecyl butanedioate
SMILESCC/C=C\CCOC(=O)CCC(=O)OCCCCCCCCCCC
InChIInChI=1S/C21H38O4/c1-3-5-7-9-10-11-12-13-15-19-25-21(23)17-16-20(22)24-18-14-8-6-4-2/h6,8H,3-5,7,9-19H2,1-2H3/b8-6-
InChIKeyUOJFNDCXJUBPSM-VURMDHGXSA-N
MW354.53 g/mol
LogP5.74
Rot. Bonds17

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

4-O-[(Z)-hex-3-enyl] 1-O-undecyl butanedioate (PubChem CID 91697896) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is 4-O-[(Z)-hex-3-enyl] 1-O-undecyl butanedioate.

Molecular Properties

Compound Name4-O-[(Z)-hex-3-enyl] 1-O-undecyl butanedioate
PubChem CID91697896
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Name4-O-[(Z)-hex-3-enyl] 1-O-undecyl butanedioate
SMILESCC/C=C\CCOC(=O)CCC(=O)OCCCCCCCCCCC
InChIInChI=1S/C21H38O4/c1-3-5-7-9-10-11-12-13-15-19-25-21(23)17-16-20(22)24-18-14-8-6-4-2/h6,8H,3-5,7,9-19H2,1-2H3/b8-6-
InChIKeyUOJFNDCXJUBPSM-VURMDHGXSA-N
XLogP5.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.53
LogP ≤ 55.74
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 4-O-[(Z)-hex-3-enyl] 1-O-undecyl butanedioate?
The IUPAC name of 4-O-[(Z)-hex-3-enyl] 1-O-undecyl butanedioate (CID 91697896) is 4-O-[(Z)-hex-3-enyl] 1-O-undecyl butanedioate.
What is the SMILES notation for 4-O-[(Z)-hex-3-enyl] 1-O-undecyl butanedioate?
The canonical SMILES for 4-O-[(Z)-hex-3-enyl] 1-O-undecyl butanedioate is CC/C=C\CCOC(=O)CCC(=O)OCCCCCCCCCCC.
What is the InChIKey of 4-O-[(Z)-hex-3-enyl] 1-O-undecyl butanedioate?
The InChIKey is UOJFNDCXJUBPSM-VURMDHGXSA-N. The full InChI is InChI=1S/C21H38O4/c1-3-5-7-9-10-11-12-13-15-19-25-21(23)17-16-20(22)24-18-14-8-6-4-2/h6,8H,3-5,7,9-19H2,1-2H3/b8-6-.
What are the key properties of 4-O-[(Z)-hex-3-enyl] 1-O-undecyl butanedioate?
4-O-[(Z)-hex-3-enyl] 1-O-undecyl butanedioate has a molecular weight of 354.53 g/mol, XLogP of 5.74, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(Z)-hex-3-enyl] 1-O-undecyl butanedioate is sourced from PubChem (CID 91697896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).