(3S,5R)-3,5-dimethylhept-6-en-2-one

C9H16O — CID 131859012

IUPAC(3S,5R)-3,5-dimethylhept-6-en-2-one
SMILESC=C[C@H](C)C[C@H](C)C(C)=O
InChIInChI=1S/C9H16O/c1-5-7(2)6-8(3)9(4)10/h5,7-8H,1,6H2,2-4H3/t7-,8-/m0/s1
InChIKeyYPRNPQSXRKIGLK-YUMQZZPRSA-N
MW140.23 g/mol
LogP2.42
Rot. Bonds4

About (3S,5R)-3,5-dimethylhept-6-en-2-one

(3S,5R)-3,5-dimethylhept-6-en-2-one (PubChem CID 131859012) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is (3S,5R)-3,5-dimethylhept-6-en-2-one.

Molecular Properties

Compound Name(3S,5R)-3,5-dimethylhept-6-en-2-one
PubChem CID131859012
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Name(3S,5R)-3,5-dimethylhept-6-en-2-one
SMILESC=C[C@H](C)C[C@H](C)C(C)=O
InChIInChI=1S/C9H16O/c1-5-7(2)6-8(3)9(4)10/h5,7-8H,1,6H2,2-4H3/t7-,8-/m0/s1
InChIKeyYPRNPQSXRKIGLK-YUMQZZPRSA-N
XLogP2.42
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-amino-5-methylhept-6-en-2-one
CID 142093532
(4R,6S)-4,6-dimethyloct-7-en-2-one
CID 59788969
(2R)-2-amino-4-methylhex-5-enoic acid
CID 143398016
3,5,7,9-tetramethylundecane-2,6,10-trione
CID 150395094
(4R,6S,8S)-4,6,8-trimethyldec-9-en-3-one
CID 132821545
2,8,10-trimethyl-11-oxododeca-2,6-dienoic acid
CID 162815911
2,6-dimethyloct-7-enoic acid
CID 59229292
carbonic acid;3-methylhex-1-ene
CID 161181273
2,6-dimethylocta-2,7-dien-4-ol
CID 15596211
(2E,4R,6R)-3,6-dimethylocta-2,7-dien-4-ol
CID 135000910
3-propan-2-ylpent-4-en-2-one
CID 87502866
(3S)-3,5-dimethylhex-5-en-2-one
CID 45085211

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3,5-dimethylhept-6-en-2-one?
The IUPAC name of (3S,5R)-3,5-dimethylhept-6-en-2-one (CID 131859012) is (3S,5R)-3,5-dimethylhept-6-en-2-one.
What is the SMILES notation for (3S,5R)-3,5-dimethylhept-6-en-2-one?
The canonical SMILES for (3S,5R)-3,5-dimethylhept-6-en-2-one is C=C[C@H](C)C[C@H](C)C(C)=O.
What is the InChIKey of (3S,5R)-3,5-dimethylhept-6-en-2-one?
The InChIKey is YPRNPQSXRKIGLK-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H16O/c1-5-7(2)6-8(3)9(4)10/h5,7-8H,1,6H2,2-4H3/t7-,8-/m0/s1.
What are the key properties of (3S,5R)-3,5-dimethylhept-6-en-2-one?
(3S,5R)-3,5-dimethylhept-6-en-2-one has a molecular weight of 140.23 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3,5-dimethylhept-6-en-2-one is sourced from PubChem (CID 131859012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).