1-cyclohexyloxycarbonyloxyethyl 2-methylhept-2-enoate

C17H28O5 — CID 174679941

IUPAC1-cyclohexyloxycarbonyloxyethyl 2-methylhept-2-enoate
SMILESCCCCC=C(C)C(=O)OC(C)OC(=O)OC1CCCCC1
InChIInChI=1S/C17H28O5/c1-4-5-7-10-13(2)16(18)20-14(3)21-17(19)22-15-11-8-6-9-12-15/h10,14-15H,4-9,11-12H2,1-3H3
InChIKeyKEMPLQZYRUAWEO-UHFFFAOYSA-N
MW312.41 g/mol
LogP4.50
Rot. Bonds7

About 1-cyclohexyloxycarbonyloxyethyl 2-methylhept-2-enoate

1-cyclohexyloxycarbonyloxyethyl 2-methylhept-2-enoate (PubChem CID 174679941) has the molecular formula C17H28O5 and a molecular weight of 312.41 g/mol. Its IUPAC name is 1-cyclohexyloxycarbonyloxyethyl 2-methylhept-2-enoate.

Molecular Properties

Compound Name1-cyclohexyloxycarbonyloxyethyl 2-methylhept-2-enoate
PubChem CID174679941
Molecular FormulaC17H28O5
Molecular Weight312.41 g/mol
Exact Mass312.19
IUPAC Name1-cyclohexyloxycarbonyloxyethyl 2-methylhept-2-enoate
SMILESCCCCC=C(C)C(=O)OC(C)OC(=O)OC1CCCCC1
InChIInChI=1S/C17H28O5/c1-4-5-7-10-13(2)16(18)20-14(3)21-17(19)22-15-11-8-6-9-12-15/h10,14-15H,4-9,11-12H2,1-3H3
InChIKeyKEMPLQZYRUAWEO-UHFFFAOYSA-N
XLogP4.50
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 54.50
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyloxycarbonyloxyethyl 2-methylhept-2-enoate?
The IUPAC name of 1-cyclohexyloxycarbonyloxyethyl 2-methylhept-2-enoate (CID 174679941) is 1-cyclohexyloxycarbonyloxyethyl 2-methylhept-2-enoate.
What is the SMILES notation for 1-cyclohexyloxycarbonyloxyethyl 2-methylhept-2-enoate?
The canonical SMILES for 1-cyclohexyloxycarbonyloxyethyl 2-methylhept-2-enoate is CCCCC=C(C)C(=O)OC(C)OC(=O)OC1CCCCC1.
What is the InChIKey of 1-cyclohexyloxycarbonyloxyethyl 2-methylhept-2-enoate?
The InChIKey is KEMPLQZYRUAWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O5/c1-4-5-7-10-13(2)16(18)20-14(3)21-17(19)22-15-11-8-6-9-12-15/h10,14-15H,4-9,11-12H2,1-3H3.
What are the key properties of 1-cyclohexyloxycarbonyloxyethyl 2-methylhept-2-enoate?
1-cyclohexyloxycarbonyloxyethyl 2-methylhept-2-enoate has a molecular weight of 312.41 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyloxycarbonyloxyethyl 2-methylhept-2-enoate is sourced from PubChem (CID 174679941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).