(4E)-4-(hydroxymethylidene)-2,6-dimethyloct-7-en-3-one

C11H18O2 — CID 21159772

IUPAC(4E)-4-(hydroxymethylidene)-2,6-dimethyloct-7-en-3-one
SMILESC=CC(C)C/C(=C\O)C(=O)C(C)C
InChIInChI=1S/C11H18O2/c1-5-9(4)6-10(7-12)11(13)8(2)3/h5,7-9,12H,1,6H2,2-4H3/b10-7+
InChIKeyYPZNITCWPQBUSE-JXMROGBWSA-N
MW182.26 g/mol
LogP2.87
Rot. Bonds5

About (4E)-4-(hydroxymethylidene)-2,6-dimethyloct-7-en-3-one

(4E)-4-(hydroxymethylidene)-2,6-dimethyloct-7-en-3-one (PubChem CID 21159772) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (4E)-4-(hydroxymethylidene)-2,6-dimethyloct-7-en-3-one.

Molecular Properties

Compound Name(4E)-4-(hydroxymethylidene)-2,6-dimethyloct-7-en-3-one
PubChem CID21159772
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(4E)-4-(hydroxymethylidene)-2,6-dimethyloct-7-en-3-one
SMILESC=CC(C)C/C(=C\O)C(=O)C(C)C
InChIInChI=1S/C11H18O2/c1-5-9(4)6-10(7-12)11(13)8(2)3/h5,7-9,12H,1,6H2,2-4H3/b10-7+
InChIKeyYPZNITCWPQBUSE-JXMROGBWSA-N
XLogP2.87
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'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

3,6-dimethyl-5-methylidenehept-1-ene
CID 91477493
N,N,3-trimethylpent-4-enamide
CID 10654310
ethyl (3R)-3-methylpent-4-enoate
CID 173481995
2-diazo-5-methylhept-6-en-3-one
CID 72564197
(4R,6S)-4,6-dimethyloct-7-en-2-one
CID 59788969
2-(hydroxymethylidene)-4-methylpentaneperoxoic acid
CID 87861469
(3S,5R)-3,5-dimethylhept-6-en-2-one
CID 131859012
2,6-dimethyloct-7-enoic acid
CID 59229292
carbonic acid;3-methylhex-1-ene
CID 161181273
(4E)-4-(hydroxymethylidene)-2,6,9-trimethyldecane-3,5-dione
CID 137483513
6-methyloct-7-enoate
CID 140706101
4-ethenoxy-2-methylhex-4-en-3-one
CID 90754214

Frequently Asked Questions

What is the IUPAC name of (4E)-4-(hydroxymethylidene)-2,6-dimethyloct-7-en-3-one?
The IUPAC name of (4E)-4-(hydroxymethylidene)-2,6-dimethyloct-7-en-3-one (CID 21159772) is (4E)-4-(hydroxymethylidene)-2,6-dimethyloct-7-en-3-one.
What is the SMILES notation for (4E)-4-(hydroxymethylidene)-2,6-dimethyloct-7-en-3-one?
The canonical SMILES for (4E)-4-(hydroxymethylidene)-2,6-dimethyloct-7-en-3-one is C=CC(C)C/C(=C\O)C(=O)C(C)C.
What is the InChIKey of (4E)-4-(hydroxymethylidene)-2,6-dimethyloct-7-en-3-one?
The InChIKey is YPZNITCWPQBUSE-JXMROGBWSA-N. The full InChI is InChI=1S/C11H18O2/c1-5-9(4)6-10(7-12)11(13)8(2)3/h5,7-9,12H,1,6H2,2-4H3/b10-7+.
What are the key properties of (4E)-4-(hydroxymethylidene)-2,6-dimethyloct-7-en-3-one?
(4E)-4-(hydroxymethylidene)-2,6-dimethyloct-7-en-3-one has a molecular weight of 182.26 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(hydroxymethylidene)-2,6-dimethyloct-7-en-3-one is sourced from PubChem (CID 21159772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).