1-methylcycloheptane-1,4-dicarbaldehyde

C10H16O2 — CID 154936654

IUPAC1-methylcycloheptane-1,4-dicarbaldehyde
SMILESCC1(C=O)CCCC(C=O)CC1
InChIInChI=1S/C10H16O2/c1-10(8-12)5-2-3-9(7-11)4-6-10/h7-9H,2-6H2,1H3
InChIKeyDQUGGWFIFXFMTC-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.97
Rot. Bonds2

About 1-methylcycloheptane-1,4-dicarbaldehyde

1-methylcycloheptane-1,4-dicarbaldehyde (PubChem CID 154936654) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 1-methylcycloheptane-1,4-dicarbaldehyde.

Molecular Properties

Compound Name1-methylcycloheptane-1,4-dicarbaldehyde
PubChem CID154936654
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name1-methylcycloheptane-1,4-dicarbaldehyde
SMILESCC1(C=O)CCCC(C=O)CC1
InChIInChI=1S/C10H16O2/c1-10(8-12)5-2-3-9(7-11)4-6-10/h7-9H,2-6H2,1H3
InChIKeyDQUGGWFIFXFMTC-UHFFFAOYSA-N
XLogP1.97
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methylcycloheptane-1,4-dicarbaldehyde?
The IUPAC name of 1-methylcycloheptane-1,4-dicarbaldehyde (CID 154936654) is 1-methylcycloheptane-1,4-dicarbaldehyde.
What is the SMILES notation for 1-methylcycloheptane-1,4-dicarbaldehyde?
The canonical SMILES for 1-methylcycloheptane-1,4-dicarbaldehyde is CC1(C=O)CCCC(C=O)CC1.
What is the InChIKey of 1-methylcycloheptane-1,4-dicarbaldehyde?
The InChIKey is DQUGGWFIFXFMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-10(8-12)5-2-3-9(7-11)4-6-10/h7-9H,2-6H2,1H3.
What are the key properties of 1-methylcycloheptane-1,4-dicarbaldehyde?
1-methylcycloheptane-1,4-dicarbaldehyde has a molecular weight of 168.24 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylcycloheptane-1,4-dicarbaldehyde is sourced from PubChem (CID 154936654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).