heptylcarbamic acid;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

C17H27NO6 — CID 160520252

IUPACheptylcarbamic acid;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)C=CC=C(C(=O)O)C1.CCCCCCCNC(=O)O
InChIInChI=1S/C9H10O4.C8H17NO2/c1-9(8(12)13)4-2-3-6(5-9)7(10)11;1-2-3-4-5-6-7-9-8(10)11/h2-4H,5H2,1H3,(H,10,11)(H,12,13);9H,2-7H2,1H3,(H,10,11)
InChIKeyQUEGJJRTJXUHQY-UHFFFAOYSA-N
MW341.40 g/mol
LogP3.27
Rot. Bonds8

About heptylcarbamic acid;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

heptylcarbamic acid;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 160520252) has the molecular formula C17H27NO6 and a molecular weight of 341.40 g/mol. Its IUPAC name is heptylcarbamic acid;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Nameheptylcarbamic acid;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID160520252
Molecular FormulaC17H27NO6
Molecular Weight341.40 g/mol
Exact Mass341.18
IUPAC Nameheptylcarbamic acid;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)C=CC=C(C(=O)O)C1.CCCCCCCNC(=O)O
InChIInChI=1S/C9H10O4.C8H17NO2/c1-9(8(12)13)4-2-3-6(5-9)7(10)11;1-2-3-4-5-6-7-9-8(10)11/h2-4H,5H2,1H3,(H,10,11)(H,12,13);9H,2-7H2,1H3,(H,10,11)
InChIKeyQUEGJJRTJXUHQY-UHFFFAOYSA-N
XLogP3.27
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of heptylcarbamic acid;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of heptylcarbamic acid;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 160520252) is heptylcarbamic acid;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for heptylcarbamic acid;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for heptylcarbamic acid;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is CC1(C(=O)O)C=CC=C(C(=O)O)C1.CCCCCCCNC(=O)O.
What is the InChIKey of heptylcarbamic acid;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is QUEGJJRTJXUHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4.C8H17NO2/c1-9(8(12)13)4-2-3-6(5-9)7(10)11;1-2-3-4-5-6-7-9-8(10)11/h2-4H,5H2,1H3,(H,10,11)(H,12,13);9H,2-7H2,1H3,(H,10,11).
What are the key properties of heptylcarbamic acid;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
heptylcarbamic acid;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 341.40 g/mol, XLogP of 3.27, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptylcarbamic acid;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 160520252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).