ethyl (4R,6R)-6-[(Z)-hex-3-enyl]-2,4-dihydroxy-3-methylidenecyclohexene-1-carboxylate

C16H24O4 — CID 135054631

IUPACethyl (4R,6R)-6-[(Z)-hex-3-enyl]-2,4-dihydroxy-3-methylidenecyclohexene-1-carboxylate
SMILESC=C1C(O)=C(C(=O)OCC)[C@H](CC/C=C\CC)C[C@H]1O
InChIInChI=1S/C16H24O4/c1-4-6-7-8-9-12-10-13(17)11(3)15(18)14(12)16(19)20-5-2/h6-7,12-13,17-18H,3-5,8-10H2,1-2H3/b7-6-/t12-,13-/m1/s1
InChIKeyZZDVSOZJKKJCRW-ZSBJFDRYSA-N
MW280.36 g/mol
LogP3.05
Rot. Bonds6

About ethyl (4R,6R)-6-[(Z)-hex-3-enyl]-2,4-dihydroxy-3-methylidenecyclohexene-1-carboxylate

ethyl (4R,6R)-6-[(Z)-hex-3-enyl]-2,4-dihydroxy-3-methylidenecyclohexene-1-carboxylate (PubChem CID 135054631) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is ethyl (4R,6R)-6-[(Z)-hex-3-enyl]-2,4-dihydroxy-3-methylidenecyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl (4R,6R)-6-[(Z)-hex-3-enyl]-2,4-dihydroxy-3-methylidenecyclohexene-1-carboxylate
PubChem CID135054631
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Nameethyl (4R,6R)-6-[(Z)-hex-3-enyl]-2,4-dihydroxy-3-methylidenecyclohexene-1-carboxylate
SMILESC=C1C(O)=C(C(=O)OCC)[C@H](CC/C=C\CC)C[C@H]1O
InChIInChI=1S/C16H24O4/c1-4-6-7-8-9-12-10-13(17)11(3)15(18)14(12)16(19)20-5-2/h6-7,12-13,17-18H,3-5,8-10H2,1-2H3/b7-6-/t12-,13-/m1/s1
InChIKeyZZDVSOZJKKJCRW-ZSBJFDRYSA-N
XLogP3.05
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 ethyl (4R,6R)-6-[(Z)-hex-3-enyl]-2,4-dihydroxy-3-methylidenecyclohexene-1-carboxylate?
The IUPAC name of ethyl (4R,6R)-6-[(Z)-hex-3-enyl]-2,4-dihydroxy-3-methylidenecyclohexene-1-carboxylate (CID 135054631) is ethyl (4R,6R)-6-[(Z)-hex-3-enyl]-2,4-dihydroxy-3-methylidenecyclohexene-1-carboxylate.
What is the SMILES notation for ethyl (4R,6R)-6-[(Z)-hex-3-enyl]-2,4-dihydroxy-3-methylidenecyclohexene-1-carboxylate?
The canonical SMILES for ethyl (4R,6R)-6-[(Z)-hex-3-enyl]-2,4-dihydroxy-3-methylidenecyclohexene-1-carboxylate is C=C1C(O)=C(C(=O)OCC)[C@H](CC/C=C\CC)C[C@H]1O.
What is the InChIKey of ethyl (4R,6R)-6-[(Z)-hex-3-enyl]-2,4-dihydroxy-3-methylidenecyclohexene-1-carboxylate?
The InChIKey is ZZDVSOZJKKJCRW-ZSBJFDRYSA-N. The full InChI is InChI=1S/C16H24O4/c1-4-6-7-8-9-12-10-13(17)11(3)15(18)14(12)16(19)20-5-2/h6-7,12-13,17-18H,3-5,8-10H2,1-2H3/b7-6-/t12-,13-/m1/s1.
What are the key properties of ethyl (4R,6R)-6-[(Z)-hex-3-enyl]-2,4-dihydroxy-3-methylidenecyclohexene-1-carboxylate?
ethyl (4R,6R)-6-[(Z)-hex-3-enyl]-2,4-dihydroxy-3-methylidenecyclohexene-1-carboxylate has a molecular weight of 280.36 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,6R)-6-[(Z)-hex-3-enyl]-2,4-dihydroxy-3-methylidenecyclohexene-1-carboxylate is sourced from PubChem (CID 135054631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).