(2-hexanoyloxy-3-prop-2-enoxypropyl) hexanoate

C18H32O5 — CID 21163626

IUPAC(2-hexanoyloxy-3-prop-2-enoxypropyl) hexanoate
SMILESC=CCOCC(COC(=O)CCCCC)OC(=O)CCCCC
InChIInChI=1S/C18H32O5/c1-4-7-9-11-17(19)22-15-16(14-21-13-6-3)23-18(20)12-10-8-5-2/h6,16H,3-5,7-15H2,1-2H3
InChIKeyKBEXQNGFOPFWBZ-UHFFFAOYSA-N
MW328.45 g/mol
LogP3.80
Rot. Bonds15

About (2-hexanoyloxy-3-prop-2-enoxypropyl) hexanoate

(2-hexanoyloxy-3-prop-2-enoxypropyl) hexanoate (PubChem CID 21163626) has the molecular formula C18H32O5 and a molecular weight of 328.45 g/mol. Its IUPAC name is (2-hexanoyloxy-3-prop-2-enoxypropyl) hexanoate.

Molecular Properties

Compound Name(2-hexanoyloxy-3-prop-2-enoxypropyl) hexanoate
PubChem CID21163626
Molecular FormulaC18H32O5
Molecular Weight328.45 g/mol
Exact Mass328.22
IUPAC Name(2-hexanoyloxy-3-prop-2-enoxypropyl) hexanoate
SMILESC=CCOCC(COC(=O)CCCCC)OC(=O)CCCCC
InChIInChI=1S/C18H32O5/c1-4-7-9-11-17(19)22-15-16(14-21-13-6-3)23-18(20)12-10-8-5-2/h6,16H,3-5,7-15H2,1-2H3
InChIKeyKBEXQNGFOPFWBZ-UHFFFAOYSA-N
XLogP3.80
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (2-hexanoyloxy-3-prop-2-enoxypropyl) hexanoate?
The IUPAC name of (2-hexanoyloxy-3-prop-2-enoxypropyl) hexanoate (CID 21163626) is (2-hexanoyloxy-3-prop-2-enoxypropyl) hexanoate.
What is the SMILES notation for (2-hexanoyloxy-3-prop-2-enoxypropyl) hexanoate?
The canonical SMILES for (2-hexanoyloxy-3-prop-2-enoxypropyl) hexanoate is C=CCOCC(COC(=O)CCCCC)OC(=O)CCCCC.
What is the InChIKey of (2-hexanoyloxy-3-prop-2-enoxypropyl) hexanoate?
The InChIKey is KBEXQNGFOPFWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O5/c1-4-7-9-11-17(19)22-15-16(14-21-13-6-3)23-18(20)12-10-8-5-2/h6,16H,3-5,7-15H2,1-2H3.
What are the key properties of (2-hexanoyloxy-3-prop-2-enoxypropyl) hexanoate?
(2-hexanoyloxy-3-prop-2-enoxypropyl) hexanoate has a molecular weight of 328.45 g/mol, XLogP of 3.80, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hexanoyloxy-3-prop-2-enoxypropyl) hexanoate is sourced from PubChem (CID 21163626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).