3-methoxy-2-methyloct-7-enal

C10H18O2 — CID 139996378

IUPAC3-methoxy-2-methyloct-7-enal
SMILESC=CCCCC(OC)C(C)C=O
InChIInChI=1S/C10H18O2/c1-4-5-6-7-10(12-3)9(2)8-11/h4,8-10H,1,5-7H2,2-3H3
InChIKeyQTNRZAJAMRHUBQ-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.19
Rot. Bonds7

About 3-methoxy-2-methyloct-7-enal

3-methoxy-2-methyloct-7-enal (PubChem CID 139996378) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 3-methoxy-2-methyloct-7-enal.

Molecular Properties

Compound Name3-methoxy-2-methyloct-7-enal
PubChem CID139996378
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name3-methoxy-2-methyloct-7-enal
SMILESC=CCCCC(OC)C(C)C=O
InChIInChI=1S/C10H18O2/c1-4-5-6-7-10(12-3)9(2)8-11/h4,8-10H,1,5-7H2,2-3H3
InChIKeyQTNRZAJAMRHUBQ-UHFFFAOYSA-N
XLogP2.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-2-methyl-3-triethylsilyloxyoct-7-enal
CID 134854809
(3R,6S)-6-methyl-3-triethylsilyloxyoct-7-enal
CID 25215309
(5R,6S)-5-methoxy-2,2,6-trimethyl-3-oxonon-8-enal
CID 59076121
(4R)-5-methoxy-2,2,4,6,6-pentamethyl-3-oxonon-8-enal
CID 59990587
(4R,5S,6S)-5-methoxy-2,2,4,6-tetramethyl-3-oxonon-8-enal
CID 60066593
3-Ethoxy-2-methyl-hept-6-en-1-one
CID 86675875
3-Formyldodec-1-en-4-yl formate
CID 89127880
(3R,4S)-4-methoxy-3-methyloct-7-en-2-one
CID 117635845
3-Hydroxy-2-methyloct-7-enal
CID 139996370
2-Methyl-5-propan-2-yloxynon-8-enal
CID 139996371
6-Methoxy-2,6-dimethylheptanal;7-methoxy-3,7-dimethyloct-1-ene
CID 160283634
2-Methyl-5-propan-2-yloxynon-8-en-3-one
CID 170925699

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-methyloct-7-enal?
The IUPAC name of 3-methoxy-2-methyloct-7-enal (CID 139996378) is 3-methoxy-2-methyloct-7-enal.
What is the SMILES notation for 3-methoxy-2-methyloct-7-enal?
The canonical SMILES for 3-methoxy-2-methyloct-7-enal is C=CCCCC(OC)C(C)C=O.
What is the InChIKey of 3-methoxy-2-methyloct-7-enal?
The InChIKey is QTNRZAJAMRHUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-4-5-6-7-10(12-3)9(2)8-11/h4,8-10H,1,5-7H2,2-3H3.
What are the key properties of 3-methoxy-2-methyloct-7-enal?
3-methoxy-2-methyloct-7-enal has a molecular weight of 170.25 g/mol, XLogP of 2.19, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-methyloct-7-enal is sourced from PubChem (CID 139996378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).