(3S)-6-oxo-3-prop-1-en-2-ylheptanal

C10H16O2 — CID 10986660

IUPAC(3S)-6-oxo-3-prop-1-en-2-ylheptanal
SMILESC=C(C)[C@H](CC=O)CCC(C)=O
InChIInChI=1S/C10H16O2/c1-8(2)10(6-7-11)5-4-9(3)12/h7,10H,1,4-6H2,2-3H3/t10-/m0/s1
InChIKeyOGCGCISRMFSLTC-JTQLQIEISA-N
MW168.24 g/mol
LogP2.14
Rot. Bonds6

About (3S)-6-oxo-3-prop-1-en-2-ylheptanal

(3S)-6-oxo-3-prop-1-en-2-ylheptanal (PubChem CID 10986660) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (3S)-6-oxo-3-prop-1-en-2-ylheptanal.

Molecular Properties

Compound Name(3S)-6-oxo-3-prop-1-en-2-ylheptanal
PubChem CID10986660
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(3S)-6-oxo-3-prop-1-en-2-ylheptanal
SMILESC=C(C)[C@H](CC=O)CCC(C)=O
InChIInChI=1S/C10H16O2/c1-8(2)10(6-7-11)5-4-9(3)12/h7,10H,1,4-6H2,2-3H3/t10-/m0/s1
InChIKeyOGCGCISRMFSLTC-JTQLQIEISA-N
XLogP2.14
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.14
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'}

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Related Compounds

alpha-Citronellal
CID 101628
7-Nonenal, 4,8-dimethyl-
CID 100845
alpha-Citronellal, (S)-
CID 72941617
4,8-Dimethylnon-8-enal
CID 129749352
4-[(1R,2S)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enal
CID 162912283
Limononaldehyde
CID 3014538
3-(2-Methylidenecyclohexyl)propanal
CID 130024882
6-Methyl-8-oxo-3-prop-1-en-2-ylnonanal
CID 162415960
3,5-Dimethylhex-5-enal
CID 13947414
Vinyl octalone
CID 87377175
4-[3,3-Dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enal
CID 89488063
(R)-alpha-Citronellal
CID 72941638

Frequently Asked Questions

What is the IUPAC name of (3S)-6-oxo-3-prop-1-en-2-ylheptanal?
The IUPAC name of (3S)-6-oxo-3-prop-1-en-2-ylheptanal (CID 10986660) is (3S)-6-oxo-3-prop-1-en-2-ylheptanal.
What is the SMILES notation for (3S)-6-oxo-3-prop-1-en-2-ylheptanal?
The canonical SMILES for (3S)-6-oxo-3-prop-1-en-2-ylheptanal is C=C(C)[C@H](CC=O)CCC(C)=O.
What is the InChIKey of (3S)-6-oxo-3-prop-1-en-2-ylheptanal?
The InChIKey is OGCGCISRMFSLTC-JTQLQIEISA-N. The full InChI is InChI=1S/C10H16O2/c1-8(2)10(6-7-11)5-4-9(3)12/h7,10H,1,4-6H2,2-3H3/t10-/m0/s1.
What are the key properties of (3S)-6-oxo-3-prop-1-en-2-ylheptanal?
(3S)-6-oxo-3-prop-1-en-2-ylheptanal has a molecular weight of 168.24 g/mol, XLogP of 2.14, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-oxo-3-prop-1-en-2-ylheptanal is sourced from PubChem (CID 10986660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).