1-O-hexyl 10-O-pent-4-en-2-yl decanedioate

C21H38O4 — CID 91729319

IUPAC1-O-hexyl 10-O-pent-4-en-2-yl decanedioate
SMILESC=CCC(C)OC(=O)CCCCCCCCC(=O)OCCCCCC
InChIInChI=1S/C21H38O4/c1-4-6-7-14-18-24-20(22)16-12-10-8-9-11-13-17-21(23)25-19(3)15-5-2/h5,19H,2,4,6-18H2,1,3H3
InChIKeyYLNCBCIEXHVJSO-UHFFFAOYSA-N
MW354.53 g/mol
LogP5.74
Rot. Bonds17

About 1-O-hexyl 10-O-pent-4-en-2-yl decanedioate

1-O-hexyl 10-O-pent-4-en-2-yl decanedioate (PubChem CID 91729319) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is 1-O-hexyl 10-O-pent-4-en-2-yl decanedioate.

Molecular Properties

Compound Name1-O-hexyl 10-O-pent-4-en-2-yl decanedioate
PubChem CID91729319
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Name1-O-hexyl 10-O-pent-4-en-2-yl decanedioate
SMILESC=CCC(C)OC(=O)CCCCCCCCC(=O)OCCCCCC
InChIInChI=1S/C21H38O4/c1-4-6-7-14-18-24-20(22)16-12-10-8-9-11-13-17-21(23)25-19(3)15-5-2/h5,19H,2,4,6-18H2,1,3H3
InChIKeyYLNCBCIEXHVJSO-UHFFFAOYSA-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

1-O-octyl 6-O-pent-4-en-2-yl hexanedioate
CID 91713336
1-O-hexyl 7-O-(4-methylpentan-2-yl) heptanedioate
CID 91718411
5-nonanoyloxyhexyl nonanoate
CID 87588182
6-O-heptan-2-yl 1-O-undecyl hexanedioate
CID 87947854
6-O-octan-2-yl 1-O-tetradecyl hexanedioate
CID 91714170
1-O-hexadecyl 6-O-(4-methylpentan-2-yl) hexanedioate
CID 91713741
1-O-dodecyl 6-O-hexan-2-yl hexanedioate
CID 91714154
5-hexanoyloxyhexyl hexanoate
CID 102240365
octadecyl icosanoate;prop-2-en-1-amine
CID 174367703
hexadecyl hexadecanoate;propan-2-yl hexadecanoate
CID 160751215
5-O-(4-methylpentan-2-yl) 1-O-tetradecyl pentanedioate
CID 91707822
5-O-heptan-2-yl 1-O-tetradecyl pentanedioate
CID 91707759

Frequently Asked Questions

What is the IUPAC name of 1-O-hexyl 10-O-pent-4-en-2-yl decanedioate?
The IUPAC name of 1-O-hexyl 10-O-pent-4-en-2-yl decanedioate (CID 91729319) is 1-O-hexyl 10-O-pent-4-en-2-yl decanedioate.
What is the SMILES notation for 1-O-hexyl 10-O-pent-4-en-2-yl decanedioate?
The canonical SMILES for 1-O-hexyl 10-O-pent-4-en-2-yl decanedioate is C=CCC(C)OC(=O)CCCCCCCCC(=O)OCCCCCC.
What is the InChIKey of 1-O-hexyl 10-O-pent-4-en-2-yl decanedioate?
The InChIKey is YLNCBCIEXHVJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O4/c1-4-6-7-14-18-24-20(22)16-12-10-8-9-11-13-17-21(23)25-19(3)15-5-2/h5,19H,2,4,6-18H2,1,3H3.
What are the key properties of 1-O-hexyl 10-O-pent-4-en-2-yl decanedioate?
1-O-hexyl 10-O-pent-4-en-2-yl decanedioate 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 1-O-hexyl 10-O-pent-4-en-2-yl decanedioate is sourced from PubChem (CID 91729319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).