(1-methylcycloheptyl) prop-2-enoate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

C20H28O6 — CID 161154462

IUPAC(1-methylcycloheptyl) prop-2-enoate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESC=CC(=O)OC1(C)CCCCCC1.CC1(C(=O)O)C=CC=C(C(=O)O)C1
InChIInChI=1S/C11H18O2.C9H10O4/c1-3-10(12)13-11(2)8-6-4-5-7-9-11;1-9(8(12)13)4-2-3-6(5-9)7(10)11/h3H,1,4-9H2,2H3;2-4H,5H2,1H3,(H,10,11)(H,12,13)
InChIKeyUPCMXVADGZUWOM-UHFFFAOYSA-N
MW364.44 g/mol
LogP3.88
Rot. Bonds4

About (1-methylcycloheptyl) prop-2-enoate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

(1-methylcycloheptyl) prop-2-enoate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 161154462) has the molecular formula C20H28O6 and a molecular weight of 364.44 g/mol. Its IUPAC name is (1-methylcycloheptyl) prop-2-enoate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name(1-methylcycloheptyl) prop-2-enoate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID161154462
Molecular FormulaC20H28O6
Molecular Weight364.44 g/mol
Exact Mass364.19
IUPAC Name(1-methylcycloheptyl) prop-2-enoate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESC=CC(=O)OC1(C)CCCCCC1.CC1(C(=O)O)C=CC=C(C(=O)O)C1
InChIInChI=1S/C11H18O2.C9H10O4/c1-3-10(12)13-11(2)8-6-4-5-7-9-11;1-9(8(12)13)4-2-3-6(5-9)7(10)11/h3H,1,4-9H2,2H3;2-4H,5H2,1H3,(H,10,11)(H,12,13)
InChIKeyUPCMXVADGZUWOM-UHFFFAOYSA-N
XLogP3.88
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-phenylcyclohexan-1-ol
CID 174747491
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1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propanedioic acid
CID 174260339
hydron;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;hexafluorophosphate
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1-ethenoxybutane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174772432
diethyl 2-acetamidopropanedioate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;methyl prop-2-enoate
CID 174542055
butan-1-ol;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 157389006
heptadecane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 175287614
carbamodithioic acid;formic acid;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 175313602
1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;octan-1-ol
CID 161038565
ethynylcyclopropane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 159571959
1-bromoundecane;(1S)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174420956

Frequently Asked Questions

What is the IUPAC name of (1-methylcycloheptyl) prop-2-enoate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of (1-methylcycloheptyl) prop-2-enoate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 161154462) is (1-methylcycloheptyl) prop-2-enoate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for (1-methylcycloheptyl) prop-2-enoate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for (1-methylcycloheptyl) prop-2-enoate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is C=CC(=O)OC1(C)CCCCCC1.CC1(C(=O)O)C=CC=C(C(=O)O)C1.
What is the InChIKey of (1-methylcycloheptyl) prop-2-enoate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is UPCMXVADGZUWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2.C9H10O4/c1-3-10(12)13-11(2)8-6-4-5-7-9-11;1-9(8(12)13)4-2-3-6(5-9)7(10)11/h3H,1,4-9H2,2H3;2-4H,5H2,1H3,(H,10,11)(H,12,13).
What are the key properties of (1-methylcycloheptyl) prop-2-enoate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
(1-methylcycloheptyl) prop-2-enoate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 364.44 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcycloheptyl) prop-2-enoate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 161154462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).