(1-ethoxy-1-oxopropan-2-yl) (Z)-2-hexyl-5-methylundec-3-enoate

C23H42O4 — CID 88881974

IUPAC(1-ethoxy-1-oxopropan-2-yl) (Z)-2-hexyl-5-methylundec-3-enoate
SMILESCCCCCCC(C)/C=C\C(CCCCCC)C(=O)OC(C)C(=O)OCC
InChIInChI=1S/C23H42O4/c1-6-9-11-13-15-19(4)17-18-21(16-14-12-10-7-2)23(25)27-20(5)22(24)26-8-3/h17-21H,6-16H2,1-5H3/b18-17-
InChIKeyOMQRMQFAZSGTAA-ZCXUNETKSA-N
MW382.59 g/mol
LogP6.23
Rot. Bonds16

About (1-ethoxy-1-oxopropan-2-yl) (Z)-2-hexyl-5-methylundec-3-enoate

(1-ethoxy-1-oxopropan-2-yl) (Z)-2-hexyl-5-methylundec-3-enoate (PubChem CID 88881974) has the molecular formula C23H42O4 and a molecular weight of 382.59 g/mol. Its IUPAC name is (1-ethoxy-1-oxopropan-2-yl) (Z)-2-hexyl-5-methylundec-3-enoate.

Molecular Properties

Compound Name(1-ethoxy-1-oxopropan-2-yl) (Z)-2-hexyl-5-methylundec-3-enoate
PubChem CID88881974
Molecular FormulaC23H42O4
Molecular Weight382.59 g/mol
Exact Mass382.31
IUPAC Name(1-ethoxy-1-oxopropan-2-yl) (Z)-2-hexyl-5-methylundec-3-enoate
SMILESCCCCCCC(C)/C=C\C(CCCCCC)C(=O)OC(C)C(=O)OCC
InChIInChI=1S/C23H42O4/c1-6-9-11-13-15-19(4)17-18-21(16-14-12-10-7-2)23(25)27-20(5)22(24)26-8-3/h17-21H,6-16H2,1-5H3/b18-17-
InChIKeyOMQRMQFAZSGTAA-ZCXUNETKSA-N
XLogP6.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
LogP ≤ 56.23
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-ethoxy-1-oxopropan-2-yl) (Z)-2-hexyl-5-methylundec-3-enoate?
The IUPAC name of (1-ethoxy-1-oxopropan-2-yl) (Z)-2-hexyl-5-methylundec-3-enoate (CID 88881974) is (1-ethoxy-1-oxopropan-2-yl) (Z)-2-hexyl-5-methylundec-3-enoate.
What is the SMILES notation for (1-ethoxy-1-oxopropan-2-yl) (Z)-2-hexyl-5-methylundec-3-enoate?
The canonical SMILES for (1-ethoxy-1-oxopropan-2-yl) (Z)-2-hexyl-5-methylundec-3-enoate is CCCCCCC(C)/C=C\C(CCCCCC)C(=O)OC(C)C(=O)OCC.
What is the InChIKey of (1-ethoxy-1-oxopropan-2-yl) (Z)-2-hexyl-5-methylundec-3-enoate?
The InChIKey is OMQRMQFAZSGTAA-ZCXUNETKSA-N. The full InChI is InChI=1S/C23H42O4/c1-6-9-11-13-15-19(4)17-18-21(16-14-12-10-7-2)23(25)27-20(5)22(24)26-8-3/h17-21H,6-16H2,1-5H3/b18-17-.
What are the key properties of (1-ethoxy-1-oxopropan-2-yl) (Z)-2-hexyl-5-methylundec-3-enoate?
(1-ethoxy-1-oxopropan-2-yl) (Z)-2-hexyl-5-methylundec-3-enoate has a molecular weight of 382.59 g/mol, XLogP of 6.23, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethoxy-1-oxopropan-2-yl) (Z)-2-hexyl-5-methylundec-3-enoate is sourced from PubChem (CID 88881974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).