Menthol, fumarate (2:1), (1R,3R,4S)-

C24H40O4 — CID 5372421

IUPACbis(5-methyl-2-propan-2-ylcyclohexyl) (E)-but-2-enedioate
SMILESCC1CCC(C(C1)OC(=O)/C=C/C(=O)OC2CC(CCC2C(C)C)C)C(C)C
InChIInChI=1S/C24H40O4/c1-15(2)19-9-7-17(5)13-21(19)27-23(25)11-12-24(26)28-22-14-18(6)8-10-20(22)16(3)4/h11-12,15-22H,7-10,13-14H2,1-6H3/b12-11+
InChIKeyHTJZKHLYRXPLLS-VAWYXSNFSA-N
MW392.60 g/mol
LogP7.20
Rot. Bonds8

About Menthol, fumarate (2:1), (1R,3R,4S)-

Menthol, fumarate (2:1), (1R,3R,4S)- (PubChem CID 5372421) has the molecular formula C24H40O4 and a molecular weight of 392.60 g/mol. Its IUPAC name is bis(5-methyl-2-propan-2-ylcyclohexyl) (E)-but-2-enedioate.

Molecular Properties

Compound NameMenthol, fumarate (2:1), (1R,3R,4S)-
PubChem CID5372421
Molecular FormulaC24H40O4
Molecular Weight392.60 g/mol
Exact Mass392.29
IUPAC Namebis(5-methyl-2-propan-2-ylcyclohexyl) (E)-but-2-enedioate
SMILESCC1CCC(C(C1)OC(=O)/C=C/C(=O)OC2CC(CCC2C(C)C)C)C(C)C
InChIInChI=1S/C24H40O4/c1-15(2)19-9-7-17(5)13-21(19)27-23(25)11-12-24(26)28-22-14-18(6)8-10-20(22)16(3)4/h11-12,15-22H,7-10,13-14H2,1-6H3/b12-11+
InChIKeyHTJZKHLYRXPLLS-VAWYXSNFSA-N
XLogP7.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity503

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.60
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of Menthol, fumarate (2:1), (1R,3R,4S)-?
The IUPAC name of Menthol, fumarate (2:1), (1R,3R,4S)- (CID 5372421) is bis(5-methyl-2-propan-2-ylcyclohexyl) (E)-but-2-enedioate.
What is the SMILES notation for Menthol, fumarate (2:1), (1R,3R,4S)-?
The canonical SMILES for Menthol, fumarate (2:1), (1R,3R,4S)- is CC1CCC(C(C1)OC(=O)/C=C/C(=O)OC2CC(CCC2C(C)C)C)C(C)C.
What is the InChIKey of Menthol, fumarate (2:1), (1R,3R,4S)-?
The InChIKey is HTJZKHLYRXPLLS-VAWYXSNFSA-N. The full InChI is InChI=1S/C24H40O4/c1-15(2)19-9-7-17(5)13-21(19)27-23(25)11-12-24(26)28-22-14-18(6)8-10-20(22)16(3)4/h11-12,15-22H,7-10,13-14H2,1-6H3/b12-11+.
What are the key properties of Menthol, fumarate (2:1), (1R,3R,4S)-?
Menthol, fumarate (2:1), (1R,3R,4S)- has a molecular weight of 392.60 g/mol, XLogP of 7.20, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Menthol, fumarate (2:1), (1R,3R,4S)- is sourced from PubChem (CID 5372421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).