1-O-octyl 6-O-pent-4-en-2-yl hexanedioate

C19H34O4 — CID 91713336

IUPAC1-O-octyl 6-O-pent-4-en-2-yl hexanedioate
SMILESC=CCC(C)OC(=O)CCCCC(=O)OCCCCCCCC
InChIInChI=1S/C19H34O4/c1-4-6-7-8-9-12-16-22-18(20)14-10-11-15-19(21)23-17(3)13-5-2/h5,17H,2,4,6-16H2,1,3H3
InChIKeyIOXXCUCRKDPOBB-UHFFFAOYSA-N
MW326.48 g/mol
LogP4.96
Rot. Bonds15

About 1-O-octyl 6-O-pent-4-en-2-yl hexanedioate

1-O-octyl 6-O-pent-4-en-2-yl hexanedioate (PubChem CID 91713336) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is 1-O-octyl 6-O-pent-4-en-2-yl hexanedioate.

Molecular Properties

Compound Name1-O-octyl 6-O-pent-4-en-2-yl hexanedioate
PubChem CID91713336
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Name1-O-octyl 6-O-pent-4-en-2-yl hexanedioate
SMILESC=CCC(C)OC(=O)CCCCC(=O)OCCCCCCCC
InChIInChI=1S/C19H34O4/c1-4-6-7-8-9-12-16-22-18(20)14-10-11-15-19(21)23-17(3)13-5-2/h5,17H,2,4,6-16H2,1,3H3
InChIKeyIOXXCUCRKDPOBB-UHFFFAOYSA-N
XLogP4.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
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

1-O-hexyl 10-O-pent-4-en-2-yl decanedioate
CID 91729319
1-O-dodecyl 6-O-hexan-2-yl hexanedioate
CID 91714154
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-hexyl 7-O-(4-methylpentan-2-yl) heptanedioate
CID 91718411
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-octyl 6-O-pent-4-en-2-yl hexanedioate?
The IUPAC name of 1-O-octyl 6-O-pent-4-en-2-yl hexanedioate (CID 91713336) is 1-O-octyl 6-O-pent-4-en-2-yl hexanedioate.
What is the SMILES notation for 1-O-octyl 6-O-pent-4-en-2-yl hexanedioate?
The canonical SMILES for 1-O-octyl 6-O-pent-4-en-2-yl hexanedioate is C=CCC(C)OC(=O)CCCCC(=O)OCCCCCCCC.
What is the InChIKey of 1-O-octyl 6-O-pent-4-en-2-yl hexanedioate?
The InChIKey is IOXXCUCRKDPOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O4/c1-4-6-7-8-9-12-16-22-18(20)14-10-11-15-19(21)23-17(3)13-5-2/h5,17H,2,4,6-16H2,1,3H3.
What are the key properties of 1-O-octyl 6-O-pent-4-en-2-yl hexanedioate?
1-O-octyl 6-O-pent-4-en-2-yl hexanedioate has a molecular weight of 326.48 g/mol, XLogP of 4.96, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-octyl 6-O-pent-4-en-2-yl hexanedioate is sourced from PubChem (CID 91713336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).