1,7-diethyl-3-methylcyclohepta-1,3-diene

Name: 1,7-diethyl-3-methylcyclohepta-1,3-diene — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₂H₂₀ — CID 123642544

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC1,7-diethyl-3-methylcyclohepta-1,3-diene

SMILESCCC1=CC(C)=CCCC1CC

InChIInChI=1S/C12H20/c1-4-11-8-6-7-10(3)9-12(11)5-2/h7,9,11H,4-6,8H2,1-3H3

InChIKeyCMOWFBMPJQFCPY-UHFFFAOYSA-N

MW164.29 g/mol

LogP4.09

Rot. Bonds2

About 1,7-diethyl-3-methylcyclohepta-1,3-diene

1,7-diethyl-3-methylcyclohepta-1,3-diene (PubChem CID 123642544) has the molecular formula C₁₂H₂₀ and a molecular weight of 164.29 g/mol. Its IUPAC name is 1,7-diethyl-3-methylcyclohepta-1,3-diene.

Molecular Properties

Compound Name	1,7-diethyl-3-methylcyclohepta-1,3-diene
PubChem CID	123642544
Molecular Formula	C₁₂H₂₀
Molecular Weight	164.29 g/mol
Exact Mass	164.16
IUPAC Name	1,7-diethyl-3-methylcyclohepta-1,3-diene
SMILES	CCC1=CC(C)=CCCC1CC
InChI	InChI=1S/C12H20/c1-4-11-8-6-7-10(3)9-12(11)5-2/h7,9,11H,4-6,8H2,1-3H3
InChIKey	CMOWFBMPJQFCPY-UHFFFAOYSA-N
XLogP	4.09
TPSA	0.00 Å²
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds	2
Heavy Atoms	12
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	164.29
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Frequently Asked Questions

What is the IUPAC name of 1,7-diethyl-3-methylcyclohepta-1,3-diene?

The IUPAC name of 1,7-diethyl-3-methylcyclohepta-1,3-diene (CID 123642544) is 1,7-diethyl-3-methylcyclohepta-1,3-diene.

What is the SMILES notation for 1,7-diethyl-3-methylcyclohepta-1,3-diene?

The canonical SMILES for 1,7-diethyl-3-methylcyclohepta-1,3-diene is CCC1=CC(C)=CCCC1CC.

What is the InChIKey of 1,7-diethyl-3-methylcyclohepta-1,3-diene?

The InChIKey is CMOWFBMPJQFCPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20/c1-4-11-8-6-7-10(3)9-12(11)5-2/h7,9,11H,4-6,8H2,1-3H3.

What are the key properties of 1,7-diethyl-3-methylcyclohepta-1,3-diene?

1,7-diethyl-3-methylcyclohepta-1,3-diene has a molecular weight of 164.29 g/mol, XLogP of 4.09, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1,7-diethyl-3-methylcyclohepta-1,3-diene is sourced from PubChem (CID 123642544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

PubChem CID 123642544 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.