4-ethyl-6-hexan-3-yl-2-(1-iodobutyl)cyclohexa-1,5-dien-1-ol

C18H31IO — CID 163646450

IUPAC4-ethyl-6-hexan-3-yl-2-(1-iodobutyl)cyclohexa-1,5-dien-1-ol
SMILESCCCC(I)C1=C(O)C(C(CC)CCC)=CC(CC)C1
InChIInChI=1S/C18H31IO/c1-5-9-14(8-4)15-11-13(7-3)12-16(18(15)20)17(19)10-6-2/h11,13-14,17,20H,5-10,12H2,1-4H3
InChIKeyIIPUFAPKIPYETD-UHFFFAOYSA-N
MW390.35 g/mol
LogP6.58
Rot. Bonds8

About 4-ethyl-6-hexan-3-yl-2-(1-iodobutyl)cyclohexa-1,5-dien-1-ol

4-ethyl-6-hexan-3-yl-2-(1-iodobutyl)cyclohexa-1,5-dien-1-ol (PubChem CID 163646450) has the molecular formula C18H31IO and a molecular weight of 390.35 g/mol. Its IUPAC name is 4-ethyl-6-hexan-3-yl-2-(1-iodobutyl)cyclohexa-1,5-dien-1-ol.

Molecular Properties

Compound Name4-ethyl-6-hexan-3-yl-2-(1-iodobutyl)cyclohexa-1,5-dien-1-ol
PubChem CID163646450
Molecular FormulaC18H31IO
Molecular Weight390.35 g/mol
Exact Mass390.14
IUPAC Name4-ethyl-6-hexan-3-yl-2-(1-iodobutyl)cyclohexa-1,5-dien-1-ol
SMILESCCCC(I)C1=C(O)C(C(CC)CCC)=CC(CC)C1
InChIInChI=1S/C18H31IO/c1-5-9-14(8-4)15-11-13(7-3)12-16(18(15)20)17(19)10-6-2/h11,13-14,17,20H,5-10,12H2,1-4H3
InChIKeyIIPUFAPKIPYETD-UHFFFAOYSA-N
XLogP6.58
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.35
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-6-hexan-3-yl-2-(1-iodobutyl)cyclohexa-1,5-dien-1-ol?
The IUPAC name of 4-ethyl-6-hexan-3-yl-2-(1-iodobutyl)cyclohexa-1,5-dien-1-ol (CID 163646450) is 4-ethyl-6-hexan-3-yl-2-(1-iodobutyl)cyclohexa-1,5-dien-1-ol.
What is the SMILES notation for 4-ethyl-6-hexan-3-yl-2-(1-iodobutyl)cyclohexa-1,5-dien-1-ol?
The canonical SMILES for 4-ethyl-6-hexan-3-yl-2-(1-iodobutyl)cyclohexa-1,5-dien-1-ol is CCCC(I)C1=C(O)C(C(CC)CCC)=CC(CC)C1.
What is the InChIKey of 4-ethyl-6-hexan-3-yl-2-(1-iodobutyl)cyclohexa-1,5-dien-1-ol?
The InChIKey is IIPUFAPKIPYETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31IO/c1-5-9-14(8-4)15-11-13(7-3)12-16(18(15)20)17(19)10-6-2/h11,13-14,17,20H,5-10,12H2,1-4H3.
What are the key properties of 4-ethyl-6-hexan-3-yl-2-(1-iodobutyl)cyclohexa-1,5-dien-1-ol?
4-ethyl-6-hexan-3-yl-2-(1-iodobutyl)cyclohexa-1,5-dien-1-ol has a molecular weight of 390.35 g/mol, XLogP of 6.58, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-6-hexan-3-yl-2-(1-iodobutyl)cyclohexa-1,5-dien-1-ol is sourced from PubChem (CID 163646450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).