ethyl (4R)-4-(1-hydroxycyclohexyl)hex-5-enoate

C14H24O3 — CID 162403349

IUPACethyl (4R)-4-(1-hydroxycyclohexyl)hex-5-enoate
SMILESC=C[C@@H](CCC(=O)OCC)C1(O)CCCCC1
InChIInChI=1S/C14H24O3/c1-3-12(8-9-13(15)17-4-2)14(16)10-6-5-7-11-14/h3,12,16H,1,4-11H2,2H3/t12-/m0/s1
InChIKeyXXXLLNIOSIENFC-LBPRGKRZSA-N
MW240.34 g/mol
LogP2.83
Rot. Bonds6

About ethyl (4R)-4-(1-hydroxycyclohexyl)hex-5-enoate

ethyl (4R)-4-(1-hydroxycyclohexyl)hex-5-enoate (PubChem CID 162403349) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is ethyl (4R)-4-(1-hydroxycyclohexyl)hex-5-enoate.

Molecular Properties

Compound Nameethyl (4R)-4-(1-hydroxycyclohexyl)hex-5-enoate
PubChem CID162403349
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Nameethyl (4R)-4-(1-hydroxycyclohexyl)hex-5-enoate
SMILESC=C[C@@H](CCC(=O)OCC)C1(O)CCCCC1
InChIInChI=1S/C14H24O3/c1-3-12(8-9-13(15)17-4-2)14(16)10-6-5-7-11-14/h3,12,16H,1,4-11H2,2H3/t12-/m0/s1
InChIKeyXXXLLNIOSIENFC-LBPRGKRZSA-N
XLogP2.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-(1-hydroxycyclohexyl)but-3-enoate
CID 10242289
cis-methyl (1S,3R)-3-[(1R)-1-hydroxypropyl]-4-methylidenecyclohexane-1-carboxylate
CID 10512730
2-[(3aS,4R,7R,7aR)-7-ethyl-2-oxo-3a,4,7,7a-tetrahydro-3H-1-benzofuran-4-yl]acetic acid
CID 12042023
methyl (1S,5R)-5-[(1R)-1-hydroxyhexyl]cyclohex-3-ene-1-carboxylate
CID 101442847
(4S,6S)-6-((R)-4-hydroxyhept-6-en-1-yl)-4-methyltetrahydro-2H-pyran-2-one
CID 145865230
propan-2-yl (4R)-4-[(S)-cyclohexyl(hydroxy)methyl]hex-5-enoate
CID 162403588
Ethyl 2,2-difluoro-4-(1-hydroxycyclopentyl)hex-5-enoate
CID 170909994
1-[1-Hydroxy-3-methyl-1-(2-methylallyl)but-3-enyl]cyclopropanecarboxylic acid, ethyl ester
CID 6423119
(1R,2R,3S)-2-ethenyl-3-ethoxycarbonylcyclohexane-1-carboxylic acid
CID 10823114
Methyl 4-hydroxy-3-prop-2-enylcyclohexane-1-carboxylate
CID 13616905
(6S,7S,9E,12R)-6-hydroxy-12-isopropyl-7-methyloxacyclododec-9-en-2-one
CID 56949872
tert-butyl (3S,5S,6R,7S,8S)-5-hydroxy-3,4,4,6,7,8-hexamethylundec-10-enoate
CID 58795465

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-(1-hydroxycyclohexyl)hex-5-enoate?
The IUPAC name of ethyl (4R)-4-(1-hydroxycyclohexyl)hex-5-enoate (CID 162403349) is ethyl (4R)-4-(1-hydroxycyclohexyl)hex-5-enoate.
What is the SMILES notation for ethyl (4R)-4-(1-hydroxycyclohexyl)hex-5-enoate?
The canonical SMILES for ethyl (4R)-4-(1-hydroxycyclohexyl)hex-5-enoate is C=C[C@@H](CCC(=O)OCC)C1(O)CCCCC1.
What is the InChIKey of ethyl (4R)-4-(1-hydroxycyclohexyl)hex-5-enoate?
The InChIKey is XXXLLNIOSIENFC-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H24O3/c1-3-12(8-9-13(15)17-4-2)14(16)10-6-5-7-11-14/h3,12,16H,1,4-11H2,2H3/t12-/m0/s1.
What are the key properties of ethyl (4R)-4-(1-hydroxycyclohexyl)hex-5-enoate?
ethyl (4R)-4-(1-hydroxycyclohexyl)hex-5-enoate has a molecular weight of 240.34 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-4-(1-hydroxycyclohexyl)hex-5-enoate is sourced from PubChem (CID 162403349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).