1-O-decan-2-yl 4-O-pent-4-en-2-yl butanedioate

C19H34O4 — CID 91695036

IUPAC1-O-decan-2-yl 4-O-pent-4-en-2-yl butanedioate
SMILESC=CCC(C)OC(=O)CCC(=O)OC(C)CCCCCCCC
InChIInChI=1S/C19H34O4/c1-5-7-8-9-10-11-13-17(4)23-19(21)15-14-18(20)22-16(3)12-6-2/h6,16-17H,2,5,7-15H2,1,3-4H3
InChIKeyBTYSUMYPJHKLCR-UHFFFAOYSA-N
MW326.48 g/mol
LogP4.96
Rot. Bonds14

About 1-O-decan-2-yl 4-O-pent-4-en-2-yl butanedioate

1-O-decan-2-yl 4-O-pent-4-en-2-yl butanedioate (PubChem CID 91695036) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is 1-O-decan-2-yl 4-O-pent-4-en-2-yl butanedioate.

Molecular Properties

Compound Name1-O-decan-2-yl 4-O-pent-4-en-2-yl butanedioate
PubChem CID91695036
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Name1-O-decan-2-yl 4-O-pent-4-en-2-yl butanedioate
SMILESC=CCC(C)OC(=O)CCC(=O)OC(C)CCCCCCCC
InChIInChI=1S/C19H34O4/c1-5-7-8-9-10-11-13-17(4)23-19(21)15-14-18(20)22-16(3)12-6-2/h6,16-17H,2,5,7-15H2,1,3-4H3
InChIKeyBTYSUMYPJHKLCR-UHFFFAOYSA-N
XLogP4.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.96
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

ethyl (E,7S)-7-methoxytetradec-4-enoate
CID 102153727
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Succinic acid, di(dec-9-en-1-yl) ester
CID 15256502
2-Butyroxy-8-heptadecene
CID 91338717
Dioleyl succinate
CID 87257062
(s)-2-Butyroxy-8-heptadecene
CID 90734048
(2r,8z)-2-Butyroxy-8-heptadecene
CID 129866280
(2s,8z)-2-Butyroxy-8-heptadecene
CID 129866296
(z)-2-Butyroxy-12-heptadecene
CID 129866306
(8z)-2-Butyroxy-8-heptadecene
CID 129866311
Succinic acid, hept-2-yl but-3-en-1-yl ester
CID 91692646
Succinic acid, dec-2-yl but-3-en-1-yl ester
CID 91692701

Frequently Asked Questions

What is the IUPAC name of 1-O-decan-2-yl 4-O-pent-4-en-2-yl butanedioate?
The IUPAC name of 1-O-decan-2-yl 4-O-pent-4-en-2-yl butanedioate (CID 91695036) is 1-O-decan-2-yl 4-O-pent-4-en-2-yl butanedioate.
What is the SMILES notation for 1-O-decan-2-yl 4-O-pent-4-en-2-yl butanedioate?
The canonical SMILES for 1-O-decan-2-yl 4-O-pent-4-en-2-yl butanedioate is C=CCC(C)OC(=O)CCC(=O)OC(C)CCCCCCCC.
What is the InChIKey of 1-O-decan-2-yl 4-O-pent-4-en-2-yl butanedioate?
The InChIKey is BTYSUMYPJHKLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O4/c1-5-7-8-9-10-11-13-17(4)23-19(21)15-14-18(20)22-16(3)12-6-2/h6,16-17H,2,5,7-15H2,1,3-4H3.
What are the key properties of 1-O-decan-2-yl 4-O-pent-4-en-2-yl butanedioate?
1-O-decan-2-yl 4-O-pent-4-en-2-yl butanedioate has a molecular weight of 326.48 g/mol, XLogP of 4.96, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-decan-2-yl 4-O-pent-4-en-2-yl butanedioate is sourced from PubChem (CID 91695036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).