cycloheptylcycloheptane;2-methylidenebutanedioic acid

C19H32O4 — CID 175019086

IUPACcycloheptylcycloheptane;2-methylidenebutanedioic acid
SMILESC1CCCC(C2CCCCCC2)CC1.C=C(CC(=O)O)C(=O)O
InChIInChI=1S/C14H26.C5H6O4/c1-2-6-10-13(9-5-1)14-11-7-3-4-8-12-14;1-3(5(8)9)2-4(6)7/h13-14H,1-12H2;1-2H2,(H,6,7)(H,8,9)
InChIKeyIJYWWIPYZFBYFN-UHFFFAOYSA-N
MW324.46 g/mol
LogP5.03
Rot. Bonds4

About cycloheptylcycloheptane;2-methylidenebutanedioic acid

cycloheptylcycloheptane;2-methylidenebutanedioic acid (PubChem CID 175019086) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is cycloheptylcycloheptane;2-methylidenebutanedioic acid.

Molecular Properties

Compound Namecycloheptylcycloheptane;2-methylidenebutanedioic acid
PubChem CID175019086
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Namecycloheptylcycloheptane;2-methylidenebutanedioic acid
SMILESC1CCCC(C2CCCCCC2)CC1.C=C(CC(=O)O)C(=O)O
InChIInChI=1S/C14H26.C5H6O4/c1-2-6-10-13(9-5-1)14-11-7-3-4-8-12-14;1-3(5(8)9)2-4(6)7/h13-14H,1-12H2;1-2H2,(H,6,7)(H,8,9)
InChIKeyIJYWWIPYZFBYFN-UHFFFAOYSA-N
XLogP5.03
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.46
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methylidenebutanedioic acid;zirconium
CID 158245785
methane;2-methylidenebutanedioic acid
CID 158038738
cycloheptylcycloheptane;2-methylprop-2-enoic acid
CID 22186228
potassium;sodium;hydride;2-methylidenebutanedioic acid
CID 174838643
4-(cyclohexylamino)-2-methylidene-4-oxobutanoic acid
CID 121219316
2-[(cycloheptylamino)methyl]prop-2-enoic acid
CID 103237247
acetylene;2-methylidenebutanedioic acid;urea
CID 157377951
2-methylidenebutanedioic acid;trimethylazanium;chloride
CID 157060052
3-(2-hydroxycyclohexyl)oxycarbonylbut-3-enoic acid
CID 175713835
2-methylidenebutanedioic acid;sulfamic acid
CID 161051365
(3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;2-methylidenebutanedioic acid
CID 86676438
2-methylidenebutanedioic acid;methyl 2-methylprop-2-enoate
CID 18995564

Frequently Asked Questions

What is the IUPAC name of cycloheptylcycloheptane;2-methylidenebutanedioic acid?
The IUPAC name of cycloheptylcycloheptane;2-methylidenebutanedioic acid (CID 175019086) is cycloheptylcycloheptane;2-methylidenebutanedioic acid.
What is the SMILES notation for cycloheptylcycloheptane;2-methylidenebutanedioic acid?
The canonical SMILES for cycloheptylcycloheptane;2-methylidenebutanedioic acid is C1CCCC(C2CCCCCC2)CC1.C=C(CC(=O)O)C(=O)O.
What is the InChIKey of cycloheptylcycloheptane;2-methylidenebutanedioic acid?
The InChIKey is IJYWWIPYZFBYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26.C5H6O4/c1-2-6-10-13(9-5-1)14-11-7-3-4-8-12-14;1-3(5(8)9)2-4(6)7/h13-14H,1-12H2;1-2H2,(H,6,7)(H,8,9).
What are the key properties of cycloheptylcycloheptane;2-methylidenebutanedioic acid?
cycloheptylcycloheptane;2-methylidenebutanedioic acid has a molecular weight of 324.46 g/mol, XLogP of 5.03, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cycloheptylcycloheptane;2-methylidenebutanedioic acid is sourced from PubChem (CID 175019086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).