2-[(E)-3-methoxybut-1-enyl]-1,3,3-trimethylcyclohexene

C14H24O — CID 11356247

IUPAC2-[(E)-3-methoxybut-1-enyl]-1,3,3-trimethylcyclohexene
SMILESCOC(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C14H24O/c1-11-7-6-10-14(3,4)13(11)9-8-12(2)15-5/h8-9,12H,6-7,10H2,1-5H3/b9-8+
InChIKeyLWWQIEZVLKCKEO-CMDGGOBGSA-N
MW208.34 g/mol
LogP4.10
Rot. Bonds3

About 2-[(E)-3-methoxybut-1-enyl]-1,3,3-trimethylcyclohexene

2-[(E)-3-methoxybut-1-enyl]-1,3,3-trimethylcyclohexene (PubChem CID 11356247) has the molecular formula C14H24O and a molecular weight of 208.34 g/mol. Its IUPAC name is 2-[(E)-3-methoxybut-1-enyl]-1,3,3-trimethylcyclohexene.

Molecular Properties

Compound Name2-[(E)-3-methoxybut-1-enyl]-1,3,3-trimethylcyclohexene
PubChem CID11356247
Molecular FormulaC14H24O
Molecular Weight208.34 g/mol
Exact Mass208.18
IUPAC Name2-[(E)-3-methoxybut-1-enyl]-1,3,3-trimethylcyclohexene
SMILESCOC(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C14H24O/c1-11-7-6-10-14(3,4)13(11)9-8-12(2)15-5/h8-9,12H,6-7,10H2,1-5H3/b9-8+
InChIKeyLWWQIEZVLKCKEO-CMDGGOBGSA-N
XLogP4.10
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.34
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

beta-Ionol, (E)-
CID 5373729
beta-Ionyl acetate
CID 90720
beta-Ionyl acetate, (E)-
CID 5797328
1-Penten-3-ol, 1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-
CID 109264
1-Penten-3-ol, 1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, 3-acetate
CID 6450542
Cyclohexene, 2-(3-ethoxy-1-buten-1-yl)-1,3,3-trimethyl-
CID 6436993
15-Ebbct
CID 6449945
Retinyl methyl ether
CID 6436634
4-(2,6,6-Trimethylcyclohexen-1-yl)but-3-en-2-ol
CID 519915
2-(3-Ethoxy-1-buten-1-yl)-1,3,3-trimethylcyclohexene
CID 103389
1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)pent-1-en-3-ol
CID 6437442
Beta-ionol, (Z)-
CID 11264038

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-methoxybut-1-enyl]-1,3,3-trimethylcyclohexene?
The IUPAC name of 2-[(E)-3-methoxybut-1-enyl]-1,3,3-trimethylcyclohexene (CID 11356247) is 2-[(E)-3-methoxybut-1-enyl]-1,3,3-trimethylcyclohexene.
What is the SMILES notation for 2-[(E)-3-methoxybut-1-enyl]-1,3,3-trimethylcyclohexene?
The canonical SMILES for 2-[(E)-3-methoxybut-1-enyl]-1,3,3-trimethylcyclohexene is COC(C)/C=C/C1=C(C)CCCC1(C)C.
What is the InChIKey of 2-[(E)-3-methoxybut-1-enyl]-1,3,3-trimethylcyclohexene?
The InChIKey is LWWQIEZVLKCKEO-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H24O/c1-11-7-6-10-14(3,4)13(11)9-8-12(2)15-5/h8-9,12H,6-7,10H2,1-5H3/b9-8+.
What are the key properties of 2-[(E)-3-methoxybut-1-enyl]-1,3,3-trimethylcyclohexene?
2-[(E)-3-methoxybut-1-enyl]-1,3,3-trimethylcyclohexene has a molecular weight of 208.34 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-methoxybut-1-enyl]-1,3,3-trimethylcyclohexene is sourced from PubChem (CID 11356247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).