1-O-octyl 4-O-pent-4-enyl butanedioate

C17H30O4 — CID 91694540

IUPAC1-O-octyl 4-O-pent-4-enyl butanedioate
SMILESC=CCCCOC(=O)CCC(=O)OCCCCCCCC
InChIInChI=1S/C17H30O4/c1-3-5-7-8-9-11-15-21-17(19)13-12-16(18)20-14-10-6-4-2/h4H,2-3,5-15H2,1H3
InChIKeyJSKJZOMQUGLXLZ-UHFFFAOYSA-N
MW298.42 g/mol
LogP4.18
Rot. Bonds14

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

1-O-octyl 4-O-pent-4-enyl butanedioate (PubChem CID 91694540) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is 1-O-octyl 4-O-pent-4-enyl butanedioate.

Molecular Properties

Compound Name1-O-octyl 4-O-pent-4-enyl butanedioate
PubChem CID91694540
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Name1-O-octyl 4-O-pent-4-enyl butanedioate
SMILESC=CCCCOC(=O)CCC(=O)OCCCCCCCC
InChIInChI=1S/C17H30O4/c1-3-5-7-8-9-11-15-21-17(19)13-12-16(18)20-14-10-6-4-2/h4H,2-3,5-15H2,1H3
InChIKeyJSKJZOMQUGLXLZ-UHFFFAOYSA-N
XLogP4.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 54.18
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

9-Decenyl acetate
CID 39801
10-Undecen-1-yl acetate
CID 61035
Octenylsuccinic acid
CID 120057
Non-8-enyl acetate
CID 15673852
9-Decen-1-ol, 1-propanoate
CID 110365
11-Dodecenyl acetate
CID 520717
13-Tetradecen-1-yl acetate
CID 521718
17-Octadecen-1-ol acetate
CID 536929
10-Undecenoic acid, pentyl ester
CID 87652
10-Undecenyl pivalate
CID 545304
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

Frequently Asked Questions

What is the IUPAC name of 1-O-octyl 4-O-pent-4-enyl butanedioate?
The IUPAC name of 1-O-octyl 4-O-pent-4-enyl butanedioate (CID 91694540) is 1-O-octyl 4-O-pent-4-enyl butanedioate.
What is the SMILES notation for 1-O-octyl 4-O-pent-4-enyl butanedioate?
The canonical SMILES for 1-O-octyl 4-O-pent-4-enyl butanedioate is C=CCCCOC(=O)CCC(=O)OCCCCCCCC.
What is the InChIKey of 1-O-octyl 4-O-pent-4-enyl butanedioate?
The InChIKey is JSKJZOMQUGLXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O4/c1-3-5-7-8-9-11-15-21-17(19)13-12-16(18)20-14-10-6-4-2/h4H,2-3,5-15H2,1H3.
What are the key properties of 1-O-octyl 4-O-pent-4-enyl butanedioate?
1-O-octyl 4-O-pent-4-enyl butanedioate has a molecular weight of 298.42 g/mol, XLogP of 4.18, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-octyl 4-O-pent-4-enyl butanedioate is sourced from PubChem (CID 91694540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).