1-O-dodecyl 4-O-pent-4-enyl butanedioate

C21H38O4 — CID 91694464

IUPAC1-O-dodecyl 4-O-pent-4-enyl butanedioate
SMILESC=CCCCOC(=O)CCC(=O)OCCCCCCCCCCCC
InChIInChI=1S/C21H38O4/c1-3-5-7-8-9-10-11-12-13-15-19-25-21(23)17-16-20(22)24-18-14-6-4-2/h4H,2-3,5-19H2,1H3
InChIKeyZAFDXBCQCSXDAI-UHFFFAOYSA-N
MW354.53 g/mol
LogP5.74
Rot. Bonds18

About 1-O-dodecyl 4-O-pent-4-enyl butanedioate

1-O-dodecyl 4-O-pent-4-enyl butanedioate (PubChem CID 91694464) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is 1-O-dodecyl 4-O-pent-4-enyl butanedioate.

Molecular Properties

Compound Name1-O-dodecyl 4-O-pent-4-enyl butanedioate
PubChem CID91694464
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Name1-O-dodecyl 4-O-pent-4-enyl butanedioate
SMILESC=CCCCOC(=O)CCC(=O)OCCCCCCCCCCCC
InChIInChI=1S/C21H38O4/c1-3-5-7-8-9-10-11-12-13-15-19-25-21(23)17-16-20(22)24-18-14-6-4-2/h4H,2-3,5-19H2,1H3
InChIKeyZAFDXBCQCSXDAI-UHFFFAOYSA-N
XLogP5.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
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

Heptyl Undecylenate
CID 109641
Octenylsuccinic acid
CID 120057
9-Decen-1-ol, 1-propanoate
CID 110365
13-Tetradecen-1-yl acetate
CID 521718
17-Octadecen-1-ol acetate
CID 536929
Octadec-9-en-1-yl butanoate
CID 54521729
1,6-Hexanediol diundecylenate
CID 57981654
10-Undecenoic acid, octyl ester
CID 534598
Succinic acid, 1,1,1-trifluoroprop-2-yl dec-9-en-1-yl ester
CID 91732362
Succinic acid, 2,2,3,3-tetrafluoropropyl dec-9-en-1-yl ester
CID 91734872
Succinic acid, 2,2,3,3,4,4,5,5-octafluoropentyl dec-9-en-1-yl ester
CID 91742194
(Z)-7-Octadecenyl butyrate
CID 56935997

Frequently Asked Questions

What is the IUPAC name of 1-O-dodecyl 4-O-pent-4-enyl butanedioate?
The IUPAC name of 1-O-dodecyl 4-O-pent-4-enyl butanedioate (CID 91694464) is 1-O-dodecyl 4-O-pent-4-enyl butanedioate.
What is the SMILES notation for 1-O-dodecyl 4-O-pent-4-enyl butanedioate?
The canonical SMILES for 1-O-dodecyl 4-O-pent-4-enyl butanedioate is C=CCCCOC(=O)CCC(=O)OCCCCCCCCCCCC.
What is the InChIKey of 1-O-dodecyl 4-O-pent-4-enyl butanedioate?
The InChIKey is ZAFDXBCQCSXDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O4/c1-3-5-7-8-9-10-11-12-13-15-19-25-21(23)17-16-20(22)24-18-14-6-4-2/h4H,2-3,5-19H2,1H3.
What are the key properties of 1-O-dodecyl 4-O-pent-4-enyl butanedioate?
1-O-dodecyl 4-O-pent-4-enyl butanedioate has a molecular weight of 354.53 g/mol, XLogP of 5.74, 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-pent-4-enyl butanedioate is sourced from PubChem (CID 91694464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).