1-acetyloxydecyl heptanoate

C19H36O4 — CID 87914473

IUPAC1-acetyloxydecyl heptanoate
SMILESCCCCCCCCCC(OC(C)=O)OC(=O)CCCCCC
InChIInChI=1S/C19H36O4/c1-4-6-8-10-11-12-14-16-19(22-17(3)20)23-18(21)15-13-9-7-5-2/h19H,4-16H2,1-3H3
InChIKeyHVQVLARAKGOJPZ-UHFFFAOYSA-N
MW328.49 g/mol
LogP5.53
Rot. Bonds15

About 1-acetyloxydecyl heptanoate

1-acetyloxydecyl heptanoate (PubChem CID 87914473) has the molecular formula C19H36O4 and a molecular weight of 328.49 g/mol. Its IUPAC name is 1-acetyloxydecyl heptanoate.

Molecular Properties

Compound Name1-acetyloxydecyl heptanoate
PubChem CID87914473
Molecular FormulaC19H36O4
Molecular Weight328.49 g/mol
Exact Mass328.26
IUPAC Name1-acetyloxydecyl heptanoate
SMILESCCCCCCCCCC(OC(C)=O)OC(=O)CCCCCC
InChIInChI=1S/C19H36O4/c1-4-6-8-10-11-12-14-16-19(22-17(3)20)23-18(21)15-13-9-7-5-2/h19H,4-16H2,1-3H3
InChIKeyHVQVLARAKGOJPZ-UHFFFAOYSA-N
XLogP5.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.49
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-pentadecanoyloxyoctyl pentadecanoate
CID 140629767
1-icosanoyloxydodecyl icosanoate
CID 121388091
1-octadecanoyloxyoctyl octadecanoate
CID 140629653
1-tridecanoyloxyoctyl tridecanoate
CID 121387970
1-icosanoyloxyoctyl icosanoate
CID 140629763
1-dodecanoyloxyoctyl dodecanoate
CID 140629725
1-acetyloxybutyl hexanoate
CID 57134714
1-acetyloxytetradecyl acetate
CID 88785738
1-decanoyloxybutyl decanoate
CID 141030652
1-[(Z)-octadec-9-enoyl]oxypentyl (Z)-octadec-9-enoate
CID 141044685
1-acetyloxyethyl hexadecanoate
CID 165389523
icosan-10-yl decanoate
CID 152733830

Frequently Asked Questions

What is the IUPAC name of 1-acetyloxydecyl heptanoate?
The IUPAC name of 1-acetyloxydecyl heptanoate (CID 87914473) is 1-acetyloxydecyl heptanoate.
What is the SMILES notation for 1-acetyloxydecyl heptanoate?
The canonical SMILES for 1-acetyloxydecyl heptanoate is CCCCCCCCCC(OC(C)=O)OC(=O)CCCCCC.
What is the InChIKey of 1-acetyloxydecyl heptanoate?
The InChIKey is HVQVLARAKGOJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O4/c1-4-6-8-10-11-12-14-16-19(22-17(3)20)23-18(21)15-13-9-7-5-2/h19H,4-16H2,1-3H3.
What are the key properties of 1-acetyloxydecyl heptanoate?
1-acetyloxydecyl heptanoate has a molecular weight of 328.49 g/mol, XLogP of 5.53, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyloxydecyl heptanoate is sourced from PubChem (CID 87914473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).