(E)-5-hydroxy-2-methoxy-2,6,6-trimethyl-4-prop-2-enylhept-4-en-3-one

C14H24O3 — CID 7048829

IUPAC(E)-5-hydroxy-2-methoxy-2,6,6-trimethyl-4-prop-2-enylhept-4-en-3-one
SMILESC=CC/C(C(=O)C(C)(C)OC)=C(\O)C(C)(C)C
InChIInChI=1S/C14H24O3/c1-8-9-10(11(15)13(2,3)4)12(16)14(5,6)17-7/h8,15H,1,9H2,2-7H3/b11-10+
InChIKeyZBIFUNBHSMZEMI-ZHACJKMWSA-N
MW240.34 g/mol
LogP3.41
Rot. Bonds5

About (E)-5-hydroxy-2-methoxy-2,6,6-trimethyl-4-prop-2-enylhept-4-en-3-one

(E)-5-hydroxy-2-methoxy-2,6,6-trimethyl-4-prop-2-enylhept-4-en-3-one (PubChem CID 7048829) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is (E)-5-hydroxy-2-methoxy-2,6,6-trimethyl-4-prop-2-enylhept-4-en-3-one.

Molecular Properties

Compound Name(E)-5-hydroxy-2-methoxy-2,6,6-trimethyl-4-prop-2-enylhept-4-en-3-one
PubChem CID7048829
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Name(E)-5-hydroxy-2-methoxy-2,6,6-trimethyl-4-prop-2-enylhept-4-en-3-one
SMILESC=CC/C(C(=O)C(C)(C)OC)=C(\O)C(C)(C)C
InChIInChI=1S/C14H24O3/c1-8-9-10(11(15)13(2,3)4)12(16)14(5,6)17-7/h8,15H,1,9H2,2-7H3/b11-10+
InChIKeyZBIFUNBHSMZEMI-ZHACJKMWSA-N
XLogP3.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2,3-bis(prop-2-enyl)but-2-enedioic acid
CID 87162043
2-[hydroperoxy(hydroxy)methylidene]pent-4-enoic acid
CID 173434225
1-hydroxy-3-methoxy-3-methylbutan-2-one
CID 126974632
methyl 2-(1-aminoethylidene)pent-4-enoate
CID 173444359
(Z)-2-propan-2-yl-3-prop-2-enylbut-2-enedioate
CID 23164246
carbonic acid;4-methylidenehepta-1,6-diene
CID 88505176
2-(1-fluoroethylidene)pent-4-enoic acid
CID 87744885
2-methoxy-2,5,5-trimethylhexan-3-one
CID 159398814
1-chloro-3-methoxy-3-methylbutan-2-one
CID 12922156
1-amino-3-methoxy-3-methylbutan-2-one
CID 103022654
1-[(2-methylpropan-2-yl)oxy]pent-4-en-2-one
CID 105083103
2-methoxy-2-methylbut-3-enoic acid
CID 164724816

Frequently Asked Questions

What is the IUPAC name of (E)-5-hydroxy-2-methoxy-2,6,6-trimethyl-4-prop-2-enylhept-4-en-3-one?
The IUPAC name of (E)-5-hydroxy-2-methoxy-2,6,6-trimethyl-4-prop-2-enylhept-4-en-3-one (CID 7048829) is (E)-5-hydroxy-2-methoxy-2,6,6-trimethyl-4-prop-2-enylhept-4-en-3-one.
What is the SMILES notation for (E)-5-hydroxy-2-methoxy-2,6,6-trimethyl-4-prop-2-enylhept-4-en-3-one?
The canonical SMILES for (E)-5-hydroxy-2-methoxy-2,6,6-trimethyl-4-prop-2-enylhept-4-en-3-one is C=CC/C(C(=O)C(C)(C)OC)=C(\O)C(C)(C)C.
What is the InChIKey of (E)-5-hydroxy-2-methoxy-2,6,6-trimethyl-4-prop-2-enylhept-4-en-3-one?
The InChIKey is ZBIFUNBHSMZEMI-ZHACJKMWSA-N. The full InChI is InChI=1S/C14H24O3/c1-8-9-10(11(15)13(2,3)4)12(16)14(5,6)17-7/h8,15H,1,9H2,2-7H3/b11-10+.
What are the key properties of (E)-5-hydroxy-2-methoxy-2,6,6-trimethyl-4-prop-2-enylhept-4-en-3-one?
(E)-5-hydroxy-2-methoxy-2,6,6-trimethyl-4-prop-2-enylhept-4-en-3-one has a molecular weight of 240.34 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-hydroxy-2-methoxy-2,6,6-trimethyl-4-prop-2-enylhept-4-en-3-one is sourced from PubChem (CID 7048829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).