5-[(1-hydroxycyclohexyl)methyl]-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione

Name: 5-[(1-hydroxycyclohexyl)methyl]-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₇H₂₄O₄ — CID 122183894

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

IUPAC5-[(1-hydroxycyclohexyl)methyl]-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione

SMILESCOC1=C(C(C)C)C(=O)C=C(CC2(O)CCCCC2)C1=O

InChIInChI=1S/C17H24O4/c1-11(2)14-13(18)9-12(15(19)16(14)21-3)10-17(20)7-5-4-6-8-17/h9,11,20H,4-8,10H2,1-3H3

InChIKeyGVSRZPKCIQOBLV-UHFFFAOYSA-N

MW292.38 g/mol

LogP2.71

Rot. Bonds4

About 5-[(1-hydroxycyclohexyl)methyl]-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione

5-[(1-hydroxycyclohexyl)methyl]-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione (PubChem CID 122183894) has the molecular formula C₁₇H₂₄O₄ and a molecular weight of 292.38 g/mol. Its IUPAC name is 5-[(1-hydroxycyclohexyl)methyl]-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name	5-[(1-hydroxycyclohexyl)methyl]-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione
PubChem CID	122183894
Molecular Formula	C₁₇H₂₄O₄
Molecular Weight	292.38 g/mol
Exact Mass	292.17
IUPAC Name	5-[(1-hydroxycyclohexyl)methyl]-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione
SMILES	COC1=C(C(C)C)C(=O)C=C(CC2(O)CCCCC2)C1=O
InChI	InChI=1S/C17H24O4/c1-11(2)14-13(18)9-12(15(19)16(14)21-3)10-17(20)7-5-4-6-8-17/h9,11,20H,4-8,10H2,1-3H3
InChIKey	GVSRZPKCIQOBLV-UHFFFAOYSA-N
XLogP	2.71
TPSA	63.60 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	4
Heavy Atoms	21
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	292.38
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(1-hydroxycyclohexyl)methyl]-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione?

The IUPAC name of 5-[(1-hydroxycyclohexyl)methyl]-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione (CID 122183894) is 5-[(1-hydroxycyclohexyl)methyl]-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione.

What is the SMILES notation for 5-[(1-hydroxycyclohexyl)methyl]-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione?

The canonical SMILES for 5-[(1-hydroxycyclohexyl)methyl]-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione is COC1=C(C(C)C)C(=O)C=C(CC2(O)CCCCC2)C1=O.

What is the InChIKey of 5-[(1-hydroxycyclohexyl)methyl]-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione?

The InChIKey is GVSRZPKCIQOBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-11(2)14-13(18)9-12(15(19)16(14)21-3)10-17(20)7-5-4-6-8-17/h9,11,20H,4-8,10H2,1-3H3.

What are the key properties of 5-[(1-hydroxycyclohexyl)methyl]-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione?

5-[(1-hydroxycyclohexyl)methyl]-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 292.38 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1-hydroxycyclohexyl)methyl]-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 122183894), 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 122183894 — 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.