4-methoxy-6-methyl-2-prop-1-en-2-ylheptanal

C12H22O2 — CID 10608032

IUPAC4-methoxy-6-methyl-2-prop-1-en-2-ylheptanal
SMILESC=C(C)C(C=O)CC(CC(C)C)OC
InChIInChI=1S/C12H22O2/c1-9(2)6-12(14-5)7-11(8-13)10(3)4/h8-9,11-12H,3,6-7H2,1-2,4-5H3
InChIKeyBCYDXJMMHJEMDN-UHFFFAOYSA-N
MW198.31 g/mol
LogP2.83
Rot. Bonds7

About 4-methoxy-6-methyl-2-prop-1-en-2-ylheptanal

4-methoxy-6-methyl-2-prop-1-en-2-ylheptanal (PubChem CID 10608032) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 4-methoxy-6-methyl-2-prop-1-en-2-ylheptanal.

Molecular Properties

Compound Name4-methoxy-6-methyl-2-prop-1-en-2-ylheptanal
PubChem CID10608032
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name4-methoxy-6-methyl-2-prop-1-en-2-ylheptanal
SMILESC=C(C)C(C=O)CC(CC(C)C)OC
InChIInChI=1S/C12H22O2/c1-9(2)6-12(14-5)7-11(8-13)10(3)4/h8-9,11-12H,3,6-7H2,1-2,4-5H3
InChIKeyBCYDXJMMHJEMDN-UHFFFAOYSA-N
XLogP2.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.83
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
alpha-Citronellal, (S)-
CID 72941617
4,8-Dimethylnon-8-enal
CID 129749352
6-Methyl-8-oxo-3-prop-1-en-2-ylnonanal
CID 162415960
(R)-alpha-Citronellal
CID 72941638
7,11-Dimethyl 3-methylene dodecanal
CID 129726918
(2R)-2-(2-methylprop-2-enyl)octanal
CID 135006454
2-Prop-1-en-2-ylheptanal
CID 10630732
2-(2-Methylprop-2-enyl)octanal
CID 14225297
3-(2,5-Dimethyl-3,4-dihydropyran-2-yl)propanal
CID 20314074
7,8-Dimethylnon-8-enal
CID 89233841
10,11-Dimethyl-6-methylidenedodec-11-enal
CID 91275888

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-6-methyl-2-prop-1-en-2-ylheptanal?
The IUPAC name of 4-methoxy-6-methyl-2-prop-1-en-2-ylheptanal (CID 10608032) is 4-methoxy-6-methyl-2-prop-1-en-2-ylheptanal.
What is the SMILES notation for 4-methoxy-6-methyl-2-prop-1-en-2-ylheptanal?
The canonical SMILES for 4-methoxy-6-methyl-2-prop-1-en-2-ylheptanal is C=C(C)C(C=O)CC(CC(C)C)OC.
What is the InChIKey of 4-methoxy-6-methyl-2-prop-1-en-2-ylheptanal?
The InChIKey is BCYDXJMMHJEMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-9(2)6-12(14-5)7-11(8-13)10(3)4/h8-9,11-12H,3,6-7H2,1-2,4-5H3.
What are the key properties of 4-methoxy-6-methyl-2-prop-1-en-2-ylheptanal?
4-methoxy-6-methyl-2-prop-1-en-2-ylheptanal has a molecular weight of 198.31 g/mol, XLogP of 2.83, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-6-methyl-2-prop-1-en-2-ylheptanal is sourced from PubChem (CID 10608032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).