ethyl (1S,6S)-6-hydroxycyclohex-3-ene-1-carboxylate

C9H14O3 — CID 91697559

IUPACethyl (1S,6S)-6-hydroxycyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@H]1CC=CC[C@@H]1O
InChIInChI=1S/C9H14O3/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-4,7-8,10H,2,5-6H2,1H3/t7-,8-/m0/s1
InChIKeyJQBQBZZXOPFDEK-YUMQZZPRSA-N
MW170.21 g/mol
LogP0.88
Rot. Bonds2

About ethyl (1S,6S)-6-hydroxycyclohex-3-ene-1-carboxylate

ethyl (1S,6S)-6-hydroxycyclohex-3-ene-1-carboxylate (PubChem CID 91697559) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is ethyl (1S,6S)-6-hydroxycyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,6S)-6-hydroxycyclohex-3-ene-1-carboxylate
PubChem CID91697559
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Nameethyl (1S,6S)-6-hydroxycyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@H]1CC=CC[C@@H]1O
InChIInChI=1S/C9H14O3/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-4,7-8,10H,2,5-6H2,1H3/t7-,8-/m0/s1
InChIKeyJQBQBZZXOPFDEK-YUMQZZPRSA-N
XLogP0.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.88
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

Prelactone C
CID 10899107
Ethyl (3R,5Z)-3-hydroxy-5-octenoate
CID 101998819
Gliomasolide G
CID 139590654
1-(Methoxymethyl)cyclohex-3-ene-1-carboxylic acid
CID 130624072
(E)-3,10-Dihydroxy-4,9-dimethyldodec-6-enedioic acid
CID 129008872
2-Hydroxycyclohex-3-ene-1-carboxylic acid
CID 14090861
6-Hydroxy-3-cyclohexene-1-carboxylic acid
CID 76225975
Ethyl 4-ethyl-3-hydroxyhept-6-enoate
CID 86646120
Cyclohex-3-ene-1,1-dicarboxylic acid ethyl ester
CID 101958883
(1,3,3-Trifluoro-4-hydroxybutan-2-yl) cyclohex-3-ene-1-carboxylate
CID 70995352
2-Pivaloyloxymethyl-cyclohex-4-eneol
CID 546152
Ethyl 6-hydroxycyclohex-3-ene-1-carboxylate
CID 556340

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,6S)-6-hydroxycyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl (1S,6S)-6-hydroxycyclohex-3-ene-1-carboxylate (CID 91697559) is ethyl (1S,6S)-6-hydroxycyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (1S,6S)-6-hydroxycyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl (1S,6S)-6-hydroxycyclohex-3-ene-1-carboxylate is CCOC(=O)[C@H]1CC=CC[C@@H]1O.
What is the InChIKey of ethyl (1S,6S)-6-hydroxycyclohex-3-ene-1-carboxylate?
The InChIKey is JQBQBZZXOPFDEK-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H14O3/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-4,7-8,10H,2,5-6H2,1H3/t7-,8-/m0/s1.
What are the key properties of ethyl (1S,6S)-6-hydroxycyclohex-3-ene-1-carboxylate?
ethyl (1S,6S)-6-hydroxycyclohex-3-ene-1-carboxylate has a molecular weight of 170.21 g/mol, XLogP of 0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,6S)-6-hydroxycyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 91697559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).