(5R,6S)-6-hydroxy-2-methyl-5-propan-2-ylnona-2,8-dien-4-one

C13H22O2 — CID 134968109

IUPAC(5R,6S)-6-hydroxy-2-methyl-5-propan-2-ylnona-2,8-dien-4-one
SMILESC=CC[C@H](O)[C@H](C(=O)C=C(C)C)C(C)C
InChIInChI=1S/C13H22O2/c1-6-7-11(14)13(10(4)5)12(15)8-9(2)3/h6,8,10-11,13-14H,1,7H2,2-5H3/t11-,13+/m0/s1
InChIKeyOMNUJKDFGLCSJH-WCQYABFASA-N
MW210.32 g/mol
LogP2.73
Rot. Bonds6

About (5R,6S)-6-hydroxy-2-methyl-5-propan-2-ylnona-2,8-dien-4-one

(5R,6S)-6-hydroxy-2-methyl-5-propan-2-ylnona-2,8-dien-4-one (PubChem CID 134968109) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is (5R,6S)-6-hydroxy-2-methyl-5-propan-2-ylnona-2,8-dien-4-one.

Molecular Properties

Compound Name(5R,6S)-6-hydroxy-2-methyl-5-propan-2-ylnona-2,8-dien-4-one
PubChem CID134968109
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name(5R,6S)-6-hydroxy-2-methyl-5-propan-2-ylnona-2,8-dien-4-one
SMILESC=CC[C@H](O)[C@H](C(=O)C=C(C)C)C(C)C
InChIInChI=1S/C13H22O2/c1-6-7-11(14)13(10(4)5)12(15)8-9(2)3/h6,8,10-11,13-14H,1,7H2,2-5H3/t11-,13+/m0/s1
InChIKeyOMNUJKDFGLCSJH-WCQYABFASA-N
XLogP2.73
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Litseaverticillol A
CID 6473812
Litseaverticillol B
CID 6478025
Litseaverticillol C
CID 6478026
Litseaverticillol D
CID 6478027
Litseaverticillol E
CID 6478028
Litseaverticillol H
CID 6478030
2-Cyclohexen-1-one, 6-hydroxy-2-methyl-5-(1-methylethyl)-
CID 72993385
Penienone
CID 10798969
(E)-8-hydroxy-2,10-dimethylundec-4-en-6-one
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sandensone A
CID 118736329
Truncatenone
CID 170988528
(4S,5E)-4-[(Z)-7-hydroxyhept-2-enyl]-5-[(Z,3S)-3-hydroxyoct-5-enylidene]cyclopent-2-en-1-one
CID 117990539

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-hydroxy-2-methyl-5-propan-2-ylnona-2,8-dien-4-one?
The IUPAC name of (5R,6S)-6-hydroxy-2-methyl-5-propan-2-ylnona-2,8-dien-4-one (CID 134968109) is (5R,6S)-6-hydroxy-2-methyl-5-propan-2-ylnona-2,8-dien-4-one.
What is the SMILES notation for (5R,6S)-6-hydroxy-2-methyl-5-propan-2-ylnona-2,8-dien-4-one?
The canonical SMILES for (5R,6S)-6-hydroxy-2-methyl-5-propan-2-ylnona-2,8-dien-4-one is C=CC[C@H](O)[C@H](C(=O)C=C(C)C)C(C)C.
What is the InChIKey of (5R,6S)-6-hydroxy-2-methyl-5-propan-2-ylnona-2,8-dien-4-one?
The InChIKey is OMNUJKDFGLCSJH-WCQYABFASA-N. The full InChI is InChI=1S/C13H22O2/c1-6-7-11(14)13(10(4)5)12(15)8-9(2)3/h6,8,10-11,13-14H,1,7H2,2-5H3/t11-,13+/m0/s1.
What are the key properties of (5R,6S)-6-hydroxy-2-methyl-5-propan-2-ylnona-2,8-dien-4-one?
(5R,6S)-6-hydroxy-2-methyl-5-propan-2-ylnona-2,8-dien-4-one has a molecular weight of 210.32 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-6-hydroxy-2-methyl-5-propan-2-ylnona-2,8-dien-4-one is sourced from PubChem (CID 134968109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).