(4S)-4-prop-1-en-2-ylcyclohexene-1-carboxylate

C10H13O2- — CID 6992081

IUPAC(4S)-4-prop-1-en-2-ylcyclohexene-1-carboxylate
SMILESC=C(C)[C@@H]1CC=C(C(=O)[O-])CC1
InChIInChI=1S/C10H14O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h5,8H,1,3-4,6H2,2H3,(H,11,12)/p-1/t8-/m1/s1
InChIKeyCDSMSBUVCWHORP-MRVPVSSYSA-M
MW165.21 g/mol
LogP1.04
Rot. Bonds2

About (4S)-4-prop-1-en-2-ylcyclohexene-1-carboxylate

(4S)-4-prop-1-en-2-ylcyclohexene-1-carboxylate (PubChem CID 6992081) has the molecular formula C10H13O2- and a molecular weight of 165.21 g/mol. Its IUPAC name is (4S)-4-prop-1-en-2-ylcyclohexene-1-carboxylate.

Molecular Properties

Compound Name(4S)-4-prop-1-en-2-ylcyclohexene-1-carboxylate
PubChem CID6992081
Molecular FormulaC10H13O2-
Molecular Weight165.21 g/mol
Exact Mass165.09
IUPAC Name(4S)-4-prop-1-en-2-ylcyclohexene-1-carboxylate
SMILESC=C(C)[C@@H]1CC=C(C(=O)[O-])CC1
InChIInChI=1S/C10H14O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h5,8H,1,3-4,6H2,2H3,(H,11,12)/p-1/t8-/m1/s1
InChIKeyCDSMSBUVCWHORP-MRVPVSSYSA-M
XLogP1.04
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.21
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-prop-1-en-2-ylcyclohexene-1-carboxylate?
The IUPAC name of (4S)-4-prop-1-en-2-ylcyclohexene-1-carboxylate (CID 6992081) is (4S)-4-prop-1-en-2-ylcyclohexene-1-carboxylate.
What is the SMILES notation for (4S)-4-prop-1-en-2-ylcyclohexene-1-carboxylate?
The canonical SMILES for (4S)-4-prop-1-en-2-ylcyclohexene-1-carboxylate is C=C(C)[C@@H]1CC=C(C(=O)[O-])CC1.
What is the InChIKey of (4S)-4-prop-1-en-2-ylcyclohexene-1-carboxylate?
The InChIKey is CDSMSBUVCWHORP-MRVPVSSYSA-M. The full InChI is InChI=1S/C10H14O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h5,8H,1,3-4,6H2,2H3,(H,11,12)/p-1/t8-/m1/s1.
What are the key properties of (4S)-4-prop-1-en-2-ylcyclohexene-1-carboxylate?
(4S)-4-prop-1-en-2-ylcyclohexene-1-carboxylate has a molecular weight of 165.21 g/mol, XLogP of 1.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-prop-1-en-2-ylcyclohexene-1-carboxylate is sourced from PubChem (CID 6992081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).