(E)-2-(3-methoxyphenyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol

C20H28O2 — CID 10017705

IUPAC(E)-2-(3-methoxyphenyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol
SMILESCOc1cccc(C(C)(O)/C=C/C2=C(C)CCCC2(C)C)c1
InChIInChI=1S/C20H28O2/c1-15-8-7-12-19(2,3)18(15)11-13-20(4,21)16-9-6-10-17(14-16)22-5/h6,9-11,13-14,21H,7-8,12H2,1-5H3/b13-11+
InChIKeyKIQHDLSEPZJDDQ-ACCUITESSA-N
MW300.44 g/mol
LogP4.99
Rot. Bonds4

About (E)-2-(3-methoxyphenyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol

(E)-2-(3-methoxyphenyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol (PubChem CID 10017705) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is (E)-2-(3-methoxyphenyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol.

Molecular Properties

Compound Name(E)-2-(3-methoxyphenyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol
PubChem CID10017705
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name(E)-2-(3-methoxyphenyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol
SMILESCOc1cccc(C(C)(O)/C=C/C2=C(C)CCCC2(C)C)c1
InChIInChI=1S/C20H28O2/c1-15-8-7-12-19(2,3)18(15)11-13-20(4,21)16-9-6-10-17(14-16)22-5/h6,9-11,13-14,21H,7-8,12H2,1-5H3/b13-11+
InChIKeyKIQHDLSEPZJDDQ-ACCUITESSA-N
XLogP4.99
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(3-methoxyphenyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol?
The IUPAC name of (E)-2-(3-methoxyphenyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol (CID 10017705) is (E)-2-(3-methoxyphenyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol.
What is the SMILES notation for (E)-2-(3-methoxyphenyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol?
The canonical SMILES for (E)-2-(3-methoxyphenyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol is COc1cccc(C(C)(O)/C=C/C2=C(C)CCCC2(C)C)c1.
What is the InChIKey of (E)-2-(3-methoxyphenyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol?
The InChIKey is KIQHDLSEPZJDDQ-ACCUITESSA-N. The full InChI is InChI=1S/C20H28O2/c1-15-8-7-12-19(2,3)18(15)11-13-20(4,21)16-9-6-10-17(14-16)22-5/h6,9-11,13-14,21H,7-8,12H2,1-5H3/b13-11+.
What are the key properties of (E)-2-(3-methoxyphenyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol?
(E)-2-(3-methoxyphenyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol has a molecular weight of 300.44 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(3-methoxyphenyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol is sourced from PubChem (CID 10017705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).