1-[(6S)-6-methyl-2,5-dihydropyran-6-yl]pent-4-en-1-one

C11H16O2 — CID 101079987

IUPAC1-[(6S)-6-methyl-2,5-dihydropyran-6-yl]pent-4-en-1-one
SMILESC=CCCC(=O)[C@]1(C)CC=CCO1
InChIInChI=1S/C11H16O2/c1-3-4-7-10(12)11(2)8-5-6-9-13-11/h3,5-6H,1,4,7-9H2,2H3/t11-/m0/s1
InChIKeyVMKLWZZNSOEPHS-NSHDSACASA-N
MW180.25 g/mol
LogP2.26
Rot. Bonds4

About 1-[(6S)-6-methyl-2,5-dihydropyran-6-yl]pent-4-en-1-one

1-[(6S)-6-methyl-2,5-dihydropyran-6-yl]pent-4-en-1-one (PubChem CID 101079987) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 1-[(6S)-6-methyl-2,5-dihydropyran-6-yl]pent-4-en-1-one.

Molecular Properties

Compound Name1-[(6S)-6-methyl-2,5-dihydropyran-6-yl]pent-4-en-1-one
PubChem CID101079987
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name1-[(6S)-6-methyl-2,5-dihydropyran-6-yl]pent-4-en-1-one
SMILESC=CCCC(=O)[C@]1(C)CC=CCO1
InChIInChI=1S/C11H16O2/c1-3-4-7-10(12)11(2)8-5-6-9-13-11/h3,5-6H,1,4,7-9H2,2H3/t11-/m0/s1
InChIKeyVMKLWZZNSOEPHS-NSHDSACASA-N
XLogP2.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(6S)-6-methoxy-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-one
CID 91464345
6-Acetyl-2,3,6-trimethyl-5,6-dihydropyran
CID 129792870
1-(6-Methyl-2,5-dihydropyran-6-yl)pent-4-en-1-one
CID 10607470
4-Methyl-4-prop-2-enoxynona-1,8-dien-5-one
CID 10703591
(1,5,5-Trimethyl-6-oxocyclohex-2-en-1-yl) acetate
CID 121220585
1-(2-Acetyl-3,6-dimethyl-2,5-dihydropyran-6-yl)propane-1,2-dione
CID 19431999
1-(1-Decan-4-yloxycyclohexa-2,4-dien-1-yl)propan-1-one
CID 70586324
Bis(1-hexan-3-yloxycyclohexa-2,4-dien-1-yl)methanone
CID 70587008
Methyl 1-(4-decyloxy)phenyl ketone
CID 70587015
1-(1-Decan-4-yloxycyclohexa-2,4-dien-1-yl)-2-methylpropan-1-one
CID 70588012
1-(1-Hexan-3-yloxycyclohexa-2,4-dien-1-yl)ethanone
CID 140325079
1-(1-Methoxycyclohexa-2,4-dien-1-yl)pentan-1-one
CID 141182026

Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-6-methyl-2,5-dihydropyran-6-yl]pent-4-en-1-one?
The IUPAC name of 1-[(6S)-6-methyl-2,5-dihydropyran-6-yl]pent-4-en-1-one (CID 101079987) is 1-[(6S)-6-methyl-2,5-dihydropyran-6-yl]pent-4-en-1-one.
What is the SMILES notation for 1-[(6S)-6-methyl-2,5-dihydropyran-6-yl]pent-4-en-1-one?
The canonical SMILES for 1-[(6S)-6-methyl-2,5-dihydropyran-6-yl]pent-4-en-1-one is C=CCCC(=O)[C@]1(C)CC=CCO1.
What is the InChIKey of 1-[(6S)-6-methyl-2,5-dihydropyran-6-yl]pent-4-en-1-one?
The InChIKey is VMKLWZZNSOEPHS-NSHDSACASA-N. The full InChI is InChI=1S/C11H16O2/c1-3-4-7-10(12)11(2)8-5-6-9-13-11/h3,5-6H,1,4,7-9H2,2H3/t11-/m0/s1.
What are the key properties of 1-[(6S)-6-methyl-2,5-dihydropyran-6-yl]pent-4-en-1-one?
1-[(6S)-6-methyl-2,5-dihydropyran-6-yl]pent-4-en-1-one has a molecular weight of 180.25 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-6-methyl-2,5-dihydropyran-6-yl]pent-4-en-1-one is sourced from PubChem (CID 101079987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).