(3-heptanoyloxy-2-oxopropyl) heptanoate

C17H30O5 — CID 134318597

IUPAC(3-heptanoyloxy-2-oxopropyl) heptanoate
SMILESCCCCCCC(=O)OCC(=O)COC(=O)CCCCCC
InChIInChI=1S/C17H30O5/c1-3-5-7-9-11-16(19)21-13-15(18)14-22-17(20)12-10-8-6-4-2/h3-14H2,1-2H3
InChIKeyDITVFYZDKBITEQ-UHFFFAOYSA-N
MW314.42 g/mol
LogP3.58
Rot. Bonds14

About (3-heptanoyloxy-2-oxopropyl) heptanoate

(3-heptanoyloxy-2-oxopropyl) heptanoate (PubChem CID 134318597) has the molecular formula C17H30O5 and a molecular weight of 314.42 g/mol. Its IUPAC name is (3-heptanoyloxy-2-oxopropyl) heptanoate.

Molecular Properties

Compound Name(3-heptanoyloxy-2-oxopropyl) heptanoate
PubChem CID134318597
Molecular FormulaC17H30O5
Molecular Weight314.42 g/mol
Exact Mass314.21
IUPAC Name(3-heptanoyloxy-2-oxopropyl) heptanoate
SMILESCCCCCCC(=O)OCC(=O)COC(=O)CCCCCC
InChIInChI=1S/C17H30O5/c1-3-5-7-9-11-16(19)21-13-15(18)14-22-17(20)12-10-8-6-4-2/h3-14H2,1-2H3
InChIKeyDITVFYZDKBITEQ-UHFFFAOYSA-N
XLogP3.58
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3-octadec-10-enoyloxy-2-oxopropyl) octadec-9-enoate
CID 90892549
2-nonanoyloxyacetic acid
CID 19734907
2-undecanoyloxyacetic acid
CID 88767061
2-tetracosanoyloxyacetic acid
CID 88765616
[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-oxopropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 146628744
1-O-[2-oxo-3-[8-oxo-8-[(3S)-undecan-3-yl]oxyoctanoyl]oxypropyl] 8-O-[(3S)-undecan-3-yl] octanedioate
CID 170657136
2-henicosanoyloxyethyl henicosanoate
CID 54483902
ethyl undecanoate
CID 12327
ethyl tetradecanoate
CID 89052756
bis(2-tetradecanoyloxyethyl) decanedioate
CID 176638413
CID 87572227
CID 87572227
pentakis(ethyl octanoate);hexane
CID 173194775

Frequently Asked Questions

What is the IUPAC name of (3-heptanoyloxy-2-oxopropyl) heptanoate?
The IUPAC name of (3-heptanoyloxy-2-oxopropyl) heptanoate (CID 134318597) is (3-heptanoyloxy-2-oxopropyl) heptanoate.
What is the SMILES notation for (3-heptanoyloxy-2-oxopropyl) heptanoate?
The canonical SMILES for (3-heptanoyloxy-2-oxopropyl) heptanoate is CCCCCCC(=O)OCC(=O)COC(=O)CCCCCC.
What is the InChIKey of (3-heptanoyloxy-2-oxopropyl) heptanoate?
The InChIKey is DITVFYZDKBITEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O5/c1-3-5-7-9-11-16(19)21-13-15(18)14-22-17(20)12-10-8-6-4-2/h3-14H2,1-2H3.
What are the key properties of (3-heptanoyloxy-2-oxopropyl) heptanoate?
(3-heptanoyloxy-2-oxopropyl) heptanoate has a molecular weight of 314.42 g/mol, XLogP of 3.58, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-heptanoyloxy-2-oxopropyl) heptanoate is sourced from PubChem (CID 134318597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).