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

C17H30O4 — CID 91714006

IUPAC1-O-hexyl 6-O-pent-4-en-2-yl hexanedioate
SMILESC=CCC(C)OC(=O)CCCCC(=O)OCCCCCC
InChIInChI=1S/C17H30O4/c1-4-6-7-10-14-20-16(18)12-8-9-13-17(19)21-15(3)11-5-2/h5,15H,2,4,6-14H2,1,3H3
InChIKeyOUIYVRMGRZVNBY-UHFFFAOYSA-N
MW298.42 g/mol
LogP4.18
Rot. Bonds13

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

1-O-hexyl 6-O-pent-4-en-2-yl hexanedioate (PubChem CID 91714006) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is 1-O-hexyl 6-O-pent-4-en-2-yl hexanedioate.

Molecular Properties

Compound Name1-O-hexyl 6-O-pent-4-en-2-yl hexanedioate
PubChem CID91714006
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Name1-O-hexyl 6-O-pent-4-en-2-yl hexanedioate
SMILESC=CCC(C)OC(=O)CCCCC(=O)OCCCCCC
InChIInChI=1S/C17H30O4/c1-4-6-7-10-14-20-16(18)12-8-9-13-17(19)21-15(3)11-5-2/h5,15H,2,4,6-14H2,1,3H3
InChIKeyOUIYVRMGRZVNBY-UHFFFAOYSA-N
XLogP4.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
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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Frequently Asked Questions

What is the IUPAC name of 1-O-hexyl 6-O-pent-4-en-2-yl hexanedioate?
The IUPAC name of 1-O-hexyl 6-O-pent-4-en-2-yl hexanedioate (CID 91714006) is 1-O-hexyl 6-O-pent-4-en-2-yl hexanedioate.
What is the SMILES notation for 1-O-hexyl 6-O-pent-4-en-2-yl hexanedioate?
The canonical SMILES for 1-O-hexyl 6-O-pent-4-en-2-yl hexanedioate is C=CCC(C)OC(=O)CCCCC(=O)OCCCCCC.
What is the InChIKey of 1-O-hexyl 6-O-pent-4-en-2-yl hexanedioate?
The InChIKey is OUIYVRMGRZVNBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O4/c1-4-6-7-10-14-20-16(18)12-8-9-13-17(19)21-15(3)11-5-2/h5,15H,2,4,6-14H2,1,3H3.
What are the key properties of 1-O-hexyl 6-O-pent-4-en-2-yl hexanedioate?
1-O-hexyl 6-O-pent-4-en-2-yl hexanedioate has a molecular weight of 298.42 g/mol, XLogP of 4.18, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-hexyl 6-O-pent-4-en-2-yl hexanedioate is sourced from PubChem (CID 91714006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).