(3Z)-3-butylidene-4-hydroxy-4-methylnon-5-yn-2-one

C14H22O2 — CID 15851983

IUPAC(3Z)-3-butylidene-4-hydroxy-4-methylnon-5-yn-2-one
SMILESCCCC#CC(C)(O)/C(=C/CCC)C(C)=O
InChIInChI=1S/C14H22O2/c1-5-7-9-11-14(4,16)13(12(3)15)10-8-6-2/h10,16H,5-8H2,1-4H3/b13-10+
InChIKeyKYGQATLSCZEAPM-JLHYYAGUSA-N
MW222.33 g/mol
LogP2.86
Rot. Bonds5

About (3Z)-3-butylidene-4-hydroxy-4-methylnon-5-yn-2-one

(3Z)-3-butylidene-4-hydroxy-4-methylnon-5-yn-2-one (PubChem CID 15851983) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (3Z)-3-butylidene-4-hydroxy-4-methylnon-5-yn-2-one.

Molecular Properties

Compound Name(3Z)-3-butylidene-4-hydroxy-4-methylnon-5-yn-2-one
PubChem CID15851983
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(3Z)-3-butylidene-4-hydroxy-4-methylnon-5-yn-2-one
SMILESCCCC#CC(C)(O)/C(=C/CCC)C(C)=O
InChIInChI=1S/C14H22O2/c1-5-7-9-11-14(4,16)13(12(3)15)10-8-6-2/h10,16H,5-8H2,1-4H3/b13-10+
InChIKeyKYGQATLSCZEAPM-JLHYYAGUSA-N
XLogP2.86
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-tert-butylhept-3-en-2-one
CID 121216608
2-methylhept-3-yn-2-ol
CID 566135
(E)-3-iodohept-3-en-2-one
CID 101368269
2,3-dimethylhept-3-en-2-ol
CID 175454494
2-hydroxy-2-methyloct-4-yn-3-one
CID 101429118
diethyl 2-hydroxy-2-pent-1-ynylpropanedioate
CID 139666001
3-methylundec-1-en-4-yn-3-ol
CID 121007343
2,2,3-trimethylhept-3-ene
CID 73411222
2-chloro-2-methylhept-3-yne
CID 14323015
2,2-dimethyloct-4-yn-3-one
CID 14044073
(2Z,4Z)-4-aminoocta-2,4-dien-2-ol
CID 142871963
3-propylhept-3-en-2-one
CID 537652

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-butylidene-4-hydroxy-4-methylnon-5-yn-2-one?
The IUPAC name of (3Z)-3-butylidene-4-hydroxy-4-methylnon-5-yn-2-one (CID 15851983) is (3Z)-3-butylidene-4-hydroxy-4-methylnon-5-yn-2-one.
What is the SMILES notation for (3Z)-3-butylidene-4-hydroxy-4-methylnon-5-yn-2-one?
The canonical SMILES for (3Z)-3-butylidene-4-hydroxy-4-methylnon-5-yn-2-one is CCCC#CC(C)(O)/C(=C/CCC)C(C)=O.
What is the InChIKey of (3Z)-3-butylidene-4-hydroxy-4-methylnon-5-yn-2-one?
The InChIKey is KYGQATLSCZEAPM-JLHYYAGUSA-N. The full InChI is InChI=1S/C14H22O2/c1-5-7-9-11-14(4,16)13(12(3)15)10-8-6-2/h10,16H,5-8H2,1-4H3/b13-10+.
What are the key properties of (3Z)-3-butylidene-4-hydroxy-4-methylnon-5-yn-2-one?
(3Z)-3-butylidene-4-hydroxy-4-methylnon-5-yn-2-one has a molecular weight of 222.33 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-butylidene-4-hydroxy-4-methylnon-5-yn-2-one is sourced from PubChem (CID 15851983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).