6-[[(Z)-hex-3-enoxy]methoxy]hexyl oxirane-2-carboxylate

C16H28O5 — CID 176644765

IUPAC6-[[(Z)-hex-3-enoxy]methoxy]hexyl oxirane-2-carboxylate
SMILESCC/C=C\CCOCOCCCCCCOC(=O)C1CO1
InChIInChI=1S/C16H28O5/c1-2-3-4-7-10-18-14-19-11-8-5-6-9-12-20-16(17)15-13-21-15/h3-4,15H,2,5-14H2,1H3/b4-3-
InChIKeyPHUNRKBCQKOKSA-ARJAWSKDSA-N
MW300.39 g/mol
LogP2.84
Rot. Bonds14

About 6-[[(Z)-hex-3-enoxy]methoxy]hexyl oxirane-2-carboxylate

6-[[(Z)-hex-3-enoxy]methoxy]hexyl oxirane-2-carboxylate (PubChem CID 176644765) has the molecular formula C16H28O5 and a molecular weight of 300.39 g/mol. Its IUPAC name is 6-[[(Z)-hex-3-enoxy]methoxy]hexyl oxirane-2-carboxylate.

Molecular Properties

Compound Name6-[[(Z)-hex-3-enoxy]methoxy]hexyl oxirane-2-carboxylate
PubChem CID176644765
Molecular FormulaC16H28O5
Molecular Weight300.39 g/mol
Exact Mass300.19
IUPAC Name6-[[(Z)-hex-3-enoxy]methoxy]hexyl oxirane-2-carboxylate
SMILESCC/C=C\CCOCOCCCCCCOC(=O)C1CO1
InChIInChI=1S/C16H28O5/c1-2-3-4-7-10-18-14-19-11-8-5-6-9-12-20-16(17)15-13-21-15/h3-4,15H,2,5-14H2,1H3/b4-3-
InChIKeyPHUNRKBCQKOKSA-ARJAWSKDSA-N
XLogP2.84
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4aR,7R,9Z,12aS)-2,3-dimethoxy-2,3,7-trimethyl-4a,7,8,11,12,12a-hexahydro-[1,4]dioxino[2,3-c]oxecin-5-one
CID 102212491
4-[[(Z)-oct-3-enoxy]methoxy]butyl oxirane-2-carboxylate
CID 176644777
(2R,3R,4aR,7R,9E,12aS)-2,3-dimethoxy-2,3,7-trimethyl-4a,7,8,11,12,12a-hexahydro-[1,4]dioxino[2,3-c]oxecin-5-one
CID 11151165
ethyl (4S,5R)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolane-4-carboxylate
CID 53247803

Frequently Asked Questions

What is the IUPAC name of 6-[[(Z)-hex-3-enoxy]methoxy]hexyl oxirane-2-carboxylate?
The IUPAC name of 6-[[(Z)-hex-3-enoxy]methoxy]hexyl oxirane-2-carboxylate (CID 176644765) is 6-[[(Z)-hex-3-enoxy]methoxy]hexyl oxirane-2-carboxylate.
What is the SMILES notation for 6-[[(Z)-hex-3-enoxy]methoxy]hexyl oxirane-2-carboxylate?
The canonical SMILES for 6-[[(Z)-hex-3-enoxy]methoxy]hexyl oxirane-2-carboxylate is CC/C=C\CCOCOCCCCCCOC(=O)C1CO1.
What is the InChIKey of 6-[[(Z)-hex-3-enoxy]methoxy]hexyl oxirane-2-carboxylate?
The InChIKey is PHUNRKBCQKOKSA-ARJAWSKDSA-N. The full InChI is InChI=1S/C16H28O5/c1-2-3-4-7-10-18-14-19-11-8-5-6-9-12-20-16(17)15-13-21-15/h3-4,15H,2,5-14H2,1H3/b4-3-.
What are the key properties of 6-[[(Z)-hex-3-enoxy]methoxy]hexyl oxirane-2-carboxylate?
6-[[(Z)-hex-3-enoxy]methoxy]hexyl oxirane-2-carboxylate has a molecular weight of 300.39 g/mol, XLogP of 2.84, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(Z)-hex-3-enoxy]methoxy]hexyl oxirane-2-carboxylate is sourced from PubChem (CID 176644765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).