2-[hydroxy(2,2,5-trimethylhexan-3-yloxy)methyl]-6-methylcyclohexa-1,3-diene-1-carboxylic acid

C18H30O4 — CID 139321107

IUPAC2-[hydroxy(2,2,5-trimethylhexan-3-yloxy)methyl]-6-methylcyclohexa-1,3-diene-1-carboxylic acid
SMILESCC(C)CC(OC(O)C1=C(C(=O)O)C(C)CC=C1)C(C)(C)C
InChIInChI=1S/C18H30O4/c1-11(2)10-14(18(4,5)6)22-17(21)13-9-7-8-12(3)15(13)16(19)20/h7,9,11-12,14,17,21H,8,10H2,1-6H3,(H,19,20)
InChIKeyWNWLMSBGAFRDLH-UHFFFAOYSA-N
MW310.43 g/mol
LogP3.76
Rot. Bonds6

About 2-[hydroxy(2,2,5-trimethylhexan-3-yloxy)methyl]-6-methylcyclohexa-1,3-diene-1-carboxylic acid

2-[hydroxy(2,2,5-trimethylhexan-3-yloxy)methyl]-6-methylcyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 139321107) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is 2-[hydroxy(2,2,5-trimethylhexan-3-yloxy)methyl]-6-methylcyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name2-[hydroxy(2,2,5-trimethylhexan-3-yloxy)methyl]-6-methylcyclohexa-1,3-diene-1-carboxylic acid
PubChem CID139321107
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name2-[hydroxy(2,2,5-trimethylhexan-3-yloxy)methyl]-6-methylcyclohexa-1,3-diene-1-carboxylic acid
SMILESCC(C)CC(OC(O)C1=C(C(=O)O)C(C)CC=C1)C(C)(C)C
InChIInChI=1S/C18H30O4/c1-11(2)10-14(18(4,5)6)22-17(21)13-9-7-8-12(3)15(13)16(19)20/h7,9,11-12,14,17,21H,8,10H2,1-6H3,(H,19,20)
InChIKeyWNWLMSBGAFRDLH-UHFFFAOYSA-N
XLogP3.76
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy(2,2,5-trimethylhexan-3-yloxy)methyl]-6-methylcyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 2-[hydroxy(2,2,5-trimethylhexan-3-yloxy)methyl]-6-methylcyclohexa-1,3-diene-1-carboxylic acid (CID 139321107) is 2-[hydroxy(2,2,5-trimethylhexan-3-yloxy)methyl]-6-methylcyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 2-[hydroxy(2,2,5-trimethylhexan-3-yloxy)methyl]-6-methylcyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 2-[hydroxy(2,2,5-trimethylhexan-3-yloxy)methyl]-6-methylcyclohexa-1,3-diene-1-carboxylic acid is CC(C)CC(OC(O)C1=C(C(=O)O)C(C)CC=C1)C(C)(C)C.
What is the InChIKey of 2-[hydroxy(2,2,5-trimethylhexan-3-yloxy)methyl]-6-methylcyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is WNWLMSBGAFRDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O4/c1-11(2)10-14(18(4,5)6)22-17(21)13-9-7-8-12(3)15(13)16(19)20/h7,9,11-12,14,17,21H,8,10H2,1-6H3,(H,19,20).
What are the key properties of 2-[hydroxy(2,2,5-trimethylhexan-3-yloxy)methyl]-6-methylcyclohexa-1,3-diene-1-carboxylic acid?
2-[hydroxy(2,2,5-trimethylhexan-3-yloxy)methyl]-6-methylcyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 310.43 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy(2,2,5-trimethylhexan-3-yloxy)methyl]-6-methylcyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 139321107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).