1-[(Z)-3,4,4-triethoxybut-2-enyl]cyclohexan-1-ol

C16H30O4 — CID 102298452

IUPAC1-[(Z)-3,4,4-triethoxybut-2-enyl]cyclohexan-1-ol
SMILESCCO/C(=C\CC1(O)CCCCC1)C(OCC)OCC
InChIInChI=1S/C16H30O4/c1-4-18-14(15(19-5-2)20-6-3)10-13-16(17)11-8-7-9-12-16/h10,15,17H,4-9,11-13H2,1-3H3/b14-10-
InChIKeyKSCIGAJCRPOXLD-UVTDQMKNSA-N
MW286.41 g/mol
LogP3.39
Rot. Bonds9

About 1-[(Z)-3,4,4-triethoxybut-2-enyl]cyclohexan-1-ol

1-[(Z)-3,4,4-triethoxybut-2-enyl]cyclohexan-1-ol (PubChem CID 102298452) has the molecular formula C16H30O4 and a molecular weight of 286.41 g/mol. Its IUPAC name is 1-[(Z)-3,4,4-triethoxybut-2-enyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[(Z)-3,4,4-triethoxybut-2-enyl]cyclohexan-1-ol
PubChem CID102298452
Molecular FormulaC16H30O4
Molecular Weight286.41 g/mol
Exact Mass286.21
IUPAC Name1-[(Z)-3,4,4-triethoxybut-2-enyl]cyclohexan-1-ol
SMILESCCO/C(=C\CC1(O)CCCCC1)C(OCC)OCC
InChIInChI=1S/C16H30O4/c1-4-18-14(15(19-5-2)20-6-3)10-13-16(17)11-8-7-9-12-16/h10,15,17H,4-9,11-13H2,1-3H3/b14-10-
InChIKeyKSCIGAJCRPOXLD-UVTDQMKNSA-N
XLogP3.39
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,3-Diethoxy-1-oxaspiro[5.5]undec-3-ene
CID 44605100
1-[(E)-3,3-diethoxyprop-1-enyl]cyclohexan-1-ol
CID 171483666
1-[(E)-3,4,4-triethoxybut-2-enyl]cyclohexan-1-ol
CID 44604900
(2S,3R,6R)-3-butyl-6-methoxy-2-methyl-2,6-dihydropyran-3-ol
CID 101710813

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-3,4,4-triethoxybut-2-enyl]cyclohexan-1-ol?
The IUPAC name of 1-[(Z)-3,4,4-triethoxybut-2-enyl]cyclohexan-1-ol (CID 102298452) is 1-[(Z)-3,4,4-triethoxybut-2-enyl]cyclohexan-1-ol.
What is the SMILES notation for 1-[(Z)-3,4,4-triethoxybut-2-enyl]cyclohexan-1-ol?
The canonical SMILES for 1-[(Z)-3,4,4-triethoxybut-2-enyl]cyclohexan-1-ol is CCO/C(=C\CC1(O)CCCCC1)C(OCC)OCC.
What is the InChIKey of 1-[(Z)-3,4,4-triethoxybut-2-enyl]cyclohexan-1-ol?
The InChIKey is KSCIGAJCRPOXLD-UVTDQMKNSA-N. The full InChI is InChI=1S/C16H30O4/c1-4-18-14(15(19-5-2)20-6-3)10-13-16(17)11-8-7-9-12-16/h10,15,17H,4-9,11-13H2,1-3H3/b14-10-.
What are the key properties of 1-[(Z)-3,4,4-triethoxybut-2-enyl]cyclohexan-1-ol?
1-[(Z)-3,4,4-triethoxybut-2-enyl]cyclohexan-1-ol has a molecular weight of 286.41 g/mol, XLogP of 3.39, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-3,4,4-triethoxybut-2-enyl]cyclohexan-1-ol is sourced from PubChem (CID 102298452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).