cis-ethyl (1S,2S)-2-(oxan-2-yloxy)-1-prop-2-enylcyclohexane-1-carboxylate

C17H28O4 — CID 11208686

IUPACcis-ethyl (1S,2S)-2-(oxan-2-yloxy)-1-prop-2-enylcyclohexane-1-carboxylate
SMILESC=CC[C@@]1(C(=O)OCC)CCCC[C@@H]1OC1CCCCO1
InChIInChI=1S/C17H28O4/c1-3-11-17(16(18)19-4-2)12-7-5-9-14(17)21-15-10-6-8-13-20-15/h3,14-15H,1,4-13H2,2H3/t14-,15?,17+/m0/s1
InChIKeyDHULQQAKHIDPNP-XJIUDMAQSA-N
MW296.41 g/mol
LogP3.60
Rot. Bonds6

About cis-ethyl (1S,2S)-2-(oxan-2-yloxy)-1-prop-2-enylcyclohexane-1-carboxylate

cis-ethyl (1S,2S)-2-(oxan-2-yloxy)-1-prop-2-enylcyclohexane-1-carboxylate (PubChem CID 11208686) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is cis-ethyl (1S,2S)-2-(oxan-2-yloxy)-1-prop-2-enylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (1S,2S)-2-(oxan-2-yloxy)-1-prop-2-enylcyclohexane-1-carboxylate
PubChem CID11208686
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Namecis-ethyl (1S,2S)-2-(oxan-2-yloxy)-1-prop-2-enylcyclohexane-1-carboxylate
SMILESC=CC[C@@]1(C(=O)OCC)CCCC[C@@H]1OC1CCCCO1
InChIInChI=1S/C17H28O4/c1-3-11-17(16(18)19-4-2)12-7-5-9-14(17)21-15-10-6-8-13-20-15/h3,14-15H,1,4-13H2,2H3/t14-,15?,17+/m0/s1
InChIKeyDHULQQAKHIDPNP-XJIUDMAQSA-N
XLogP3.60
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cis-ethyl (1R,2R)-2-hydroxy-1-prop-2-enylcyclohexane-1-carboxylate
CID 101032729
cis-ethyl (1S,2S)-2-prop-1-en-2-yl-1-prop-2-enylcyclobutane-1-carboxylate
CID 10632182
cis-ethyl (1R,2R)-2-prop-1-en-2-yl-1-prop-2-enylcyclobutane-1-carboxylate
CID 102361777
ethyl (Z)-4-[(2R)-oxan-2-yl]oxybut-2-enoate
CID 129386524
ethyl 1-prop-2-enylcyclopropane-1-carboxylate
CID 12619317
diethyl 1-propylcyclohexane-1,2-dicarboxylate
CID 146562592
diethyl (5S)-1-benzoyl-5-(oxan-2-yloxy)piperidine-2,2-dicarboxylate
CID 122659959
ethyl 4-(oxan-2-yloxy)oxolane-2-carboxylate
CID 172613346
2-methyl-1-prop-2-enylcyclohexane-1-carboxylic acid
CID 131021386
ethyl (3aS,7aS)-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-carboxylate
CID 125042073
diethyl 2-[3-methyl-3-(oxan-2-yloxy)oct-1-enyl]cyclopropane-1,1-dicarboxylate
CID 54277252
ethyl (3aS,7aS)-2-oxo-7a-prop-2-enyl-4,5,6,7-tetrahydro-3H-1-benzofuran-3a-carboxylate
CID 71725973

Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1S,2S)-2-(oxan-2-yloxy)-1-prop-2-enylcyclohexane-1-carboxylate?
The IUPAC name of cis-ethyl (1S,2S)-2-(oxan-2-yloxy)-1-prop-2-enylcyclohexane-1-carboxylate (CID 11208686) is cis-ethyl (1S,2S)-2-(oxan-2-yloxy)-1-prop-2-enylcyclohexane-1-carboxylate.
What is the SMILES notation for cis-ethyl (1S,2S)-2-(oxan-2-yloxy)-1-prop-2-enylcyclohexane-1-carboxylate?
The canonical SMILES for cis-ethyl (1S,2S)-2-(oxan-2-yloxy)-1-prop-2-enylcyclohexane-1-carboxylate is C=CC[C@@]1(C(=O)OCC)CCCC[C@@H]1OC1CCCCO1.
What is the InChIKey of cis-ethyl (1S,2S)-2-(oxan-2-yloxy)-1-prop-2-enylcyclohexane-1-carboxylate?
The InChIKey is DHULQQAKHIDPNP-XJIUDMAQSA-N. The full InChI is InChI=1S/C17H28O4/c1-3-11-17(16(18)19-4-2)12-7-5-9-14(17)21-15-10-6-8-13-20-15/h3,14-15H,1,4-13H2,2H3/t14-,15?,17+/m0/s1.
What are the key properties of cis-ethyl (1S,2S)-2-(oxan-2-yloxy)-1-prop-2-enylcyclohexane-1-carboxylate?
cis-ethyl (1S,2S)-2-(oxan-2-yloxy)-1-prop-2-enylcyclohexane-1-carboxylate has a molecular weight of 296.41 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1S,2S)-2-(oxan-2-yloxy)-1-prop-2-enylcyclohexane-1-carboxylate is sourced from PubChem (CID 11208686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).