2-[(6-methylcyclohex-3-en-1-yl)methoxymethyl]furan-3-carboxylic acid

C14H18O4 — CID 43477541

IUPAC2-[(6-methylcyclohex-3-en-1-yl)methoxymethyl]furan-3-carboxylic acid
SMILESCC1CC=CCC1COCc1occc1C(=O)O
InChIInChI=1S/C14H18O4/c1-10-4-2-3-5-11(10)8-17-9-13-12(14(15)16)6-7-18-13/h2-3,6-7,10-11H,4-5,8-9H2,1H3,(H,15,16)
InChIKeyWTNBMBDZZDNDAX-UHFFFAOYSA-N
MW250.29 g/mol
LogP3.10
Rot. Bonds5

About 2-[(6-methylcyclohex-3-en-1-yl)methoxymethyl]furan-3-carboxylic acid

2-[(6-methylcyclohex-3-en-1-yl)methoxymethyl]furan-3-carboxylic acid (PubChem CID 43477541) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 2-[(6-methylcyclohex-3-en-1-yl)methoxymethyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-[(6-methylcyclohex-3-en-1-yl)methoxymethyl]furan-3-carboxylic acid
PubChem CID43477541
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name2-[(6-methylcyclohex-3-en-1-yl)methoxymethyl]furan-3-carboxylic acid
SMILESCC1CC=CCC1COCc1occc1C(=O)O
InChIInChI=1S/C14H18O4/c1-10-4-2-3-5-11(10)8-17-9-13-12(14(15)16)6-7-18-13/h2-3,6-7,10-11H,4-5,8-9H2,1H3,(H,15,16)
InChIKeyWTNBMBDZZDNDAX-UHFFFAOYSA-N
XLogP3.10
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-methylcyclohex-3-en-1-yl)methoxymethyl]furan-3-carboxylic acid?
The IUPAC name of 2-[(6-methylcyclohex-3-en-1-yl)methoxymethyl]furan-3-carboxylic acid (CID 43477541) is 2-[(6-methylcyclohex-3-en-1-yl)methoxymethyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-[(6-methylcyclohex-3-en-1-yl)methoxymethyl]furan-3-carboxylic acid?
The canonical SMILES for 2-[(6-methylcyclohex-3-en-1-yl)methoxymethyl]furan-3-carboxylic acid is CC1CC=CCC1COCc1occc1C(=O)O.
What is the InChIKey of 2-[(6-methylcyclohex-3-en-1-yl)methoxymethyl]furan-3-carboxylic acid?
The InChIKey is WTNBMBDZZDNDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-10-4-2-3-5-11(10)8-17-9-13-12(14(15)16)6-7-18-13/h2-3,6-7,10-11H,4-5,8-9H2,1H3,(H,15,16).
What are the key properties of 2-[(6-methylcyclohex-3-en-1-yl)methoxymethyl]furan-3-carboxylic acid?
2-[(6-methylcyclohex-3-en-1-yl)methoxymethyl]furan-3-carboxylic acid has a molecular weight of 250.29 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methylcyclohex-3-en-1-yl)methoxymethyl]furan-3-carboxylic acid is sourced from PubChem (CID 43477541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).