2-[(2S)-6-methylhept-6-en-2-yl]oxirane-2-carbaldehyde

C11H18O2 — CID 102277936

IUPAC2-[(2S)-6-methylhept-6-en-2-yl]oxirane-2-carbaldehyde
SMILESC=C(C)CCC[C@H](C)C1(C=O)CO1
InChIInChI=1S/C11H18O2/c1-9(2)5-4-6-10(3)11(7-12)8-13-11/h7,10H,1,4-6,8H2,2-3H3/t10-,11?/m0/s1
InChIKeyLYPIWHJQFHNHPB-VUWPPUDQSA-N
MW182.26 g/mol
LogP2.34
Rot. Bonds6

About 2-[(2S)-6-methylhept-6-en-2-yl]oxirane-2-carbaldehyde

2-[(2S)-6-methylhept-6-en-2-yl]oxirane-2-carbaldehyde (PubChem CID 102277936) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 2-[(2S)-6-methylhept-6-en-2-yl]oxirane-2-carbaldehyde.

Molecular Properties

Compound Name2-[(2S)-6-methylhept-6-en-2-yl]oxirane-2-carbaldehyde
PubChem CID102277936
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name2-[(2S)-6-methylhept-6-en-2-yl]oxirane-2-carbaldehyde
SMILESC=C(C)CCC[C@H](C)C1(C=O)CO1
InChIInChI=1S/C11H18O2/c1-9(2)5-4-6-10(3)11(7-12)8-13-11/h7,10H,1,4-6,8H2,2-3H3/t10-,11?/m0/s1
InChIKeyLYPIWHJQFHNHPB-VUWPPUDQSA-N
XLogP2.34
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

3,4-Dihydro-2,5-dipropyl-2H-pyran-2-carbaldehyde
CID 118101
2,5-Di(propan-2-yl)-3,4-dihydropyran-2-carbaldehyde
CID 22572108
(2R,3S)-3-[(2S)-2-methyl-4-trimethylstannylpent-4-enyl]oxirane-2-carbaldehyde
CID 11209301
(2R)-2-oct-7-enyloxirane-2-carbaldehyde
CID 124702562
2,5-Dibutyl-3,4-dihydropyran-2-carbaldehyde
CID 22572104
2-Octan-3-yloxirane-2-carbaldehyde;hydrate
CID 87550549
2-Octan-3-yloxirane-2-carbaldehyde
CID 87550550
(2S)-3-(cyclopenten-1-yl)-2-methyl-1-[(2R)-2-methyloxiran-2-yl]propan-1-one
CID 118699371
(2S)-2-methyl-3-(3-methylcyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]propan-1-one
CID 122545537
(2S)-3-(cyclopenten-1-yl)-2-methyl-1-[(2S)-2-methyloxiran-2-yl]propan-1-one
CID 124143711
3-(Cyclohexen-1-yl)-2-methyl-1-(2-methyloxiran-2-yl)propan-1-one
CID 138474427
(2S)-3-(cyclohexen-1-yl)-2-methyl-1-[(2R)-2-methyloxiran-2-yl]propan-1-one
CID 138474429

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-6-methylhept-6-en-2-yl]oxirane-2-carbaldehyde?
The IUPAC name of 2-[(2S)-6-methylhept-6-en-2-yl]oxirane-2-carbaldehyde (CID 102277936) is 2-[(2S)-6-methylhept-6-en-2-yl]oxirane-2-carbaldehyde.
What is the SMILES notation for 2-[(2S)-6-methylhept-6-en-2-yl]oxirane-2-carbaldehyde?
The canonical SMILES for 2-[(2S)-6-methylhept-6-en-2-yl]oxirane-2-carbaldehyde is C=C(C)CCC[C@H](C)C1(C=O)CO1.
What is the InChIKey of 2-[(2S)-6-methylhept-6-en-2-yl]oxirane-2-carbaldehyde?
The InChIKey is LYPIWHJQFHNHPB-VUWPPUDQSA-N. The full InChI is InChI=1S/C11H18O2/c1-9(2)5-4-6-10(3)11(7-12)8-13-11/h7,10H,1,4-6,8H2,2-3H3/t10-,11?/m0/s1.
What are the key properties of 2-[(2S)-6-methylhept-6-en-2-yl]oxirane-2-carbaldehyde?
2-[(2S)-6-methylhept-6-en-2-yl]oxirane-2-carbaldehyde has a molecular weight of 182.26 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-6-methylhept-6-en-2-yl]oxirane-2-carbaldehyde is sourced from PubChem (CID 102277936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).