2-(4-acetyloxycyclohexylidene)acetic acid

C10H14O4 — CID 10774324

IUPAC2-(4-acetyloxycyclohexylidene)acetic acid
SMILESCC(=O)OC1CCC(=CC(=O)O)CC1
InChIInChI=1S/C10H14O4/c1-7(11)14-9-4-2-8(3-5-9)6-10(12)13/h6,9H,2-5H2,1H3,(H,12,13)/b8-6-
InChIKeyIELQHZQCXAWVCI-VURMDHGXSA-N
MW198.22 g/mol
LogP1.50
Rot. Bonds2

About 2-(4-acetyloxycyclohexylidene)acetic acid

2-(4-acetyloxycyclohexylidene)acetic acid (PubChem CID 10774324) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 2-(4-acetyloxycyclohexylidene)acetic acid.

Molecular Properties

Compound Name2-(4-acetyloxycyclohexylidene)acetic acid
PubChem CID10774324
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name2-(4-acetyloxycyclohexylidene)acetic acid
SMILESCC(=O)OC1CCC(=CC(=O)O)CC1
InChIInChI=1S/C10H14O4/c1-7(11)14-9-4-2-8(3-5-9)6-10(12)13/h6,9H,2-5H2,1H3,(H,12,13)/b8-6-
InChIKeyIELQHZQCXAWVCI-VURMDHGXSA-N
XLogP1.50
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-(4-methoxycyclohexylidene)acetate
CID 564798
2-Fluoro-2-(4-methoxycyclohexylidene)acetic acid
CID 104458768
2-Fluoro-2-(3-methoxycyclohexylidene)acetic acid
CID 106873218
2-(4-Ethoxycyclohexylidene)-2-fluoroacetic acid
CID 164651350
2-(3-Methyl-1,4-dioxaspiro[4.5]decan-8-ylidene)acetic acid
CID 326126
Ethyl [4-(acetyloxy)cyclohexylidene]acetate
CID 13821053
Methyl 2-(4-hydroxycyclohexylidene)acetate
CID 14004637
(E)-2-methyl-3-(oxan-2-yl)prop-2-enoic acid
CID 18421371
2-(1,4-Dioxaspiro[4.5]decan-8-ylidene)acetic acid
CID 18476082
2-(2,6-Dimethyloxan-4-ylidene)acetic acid
CID 22965759
2-Methyl-3-(oxan-2-yl)prop-2-enoic acid
CID 53754908
5-Cyclohexyloxycarbonyl-2-methylhexa-2,5-dienoic acid
CID 53853932

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyloxycyclohexylidene)acetic acid?
The IUPAC name of 2-(4-acetyloxycyclohexylidene)acetic acid (CID 10774324) is 2-(4-acetyloxycyclohexylidene)acetic acid.
What is the SMILES notation for 2-(4-acetyloxycyclohexylidene)acetic acid?
The canonical SMILES for 2-(4-acetyloxycyclohexylidene)acetic acid is CC(=O)OC1CCC(=CC(=O)O)CC1.
What is the InChIKey of 2-(4-acetyloxycyclohexylidene)acetic acid?
The InChIKey is IELQHZQCXAWVCI-VURMDHGXSA-N. The full InChI is InChI=1S/C10H14O4/c1-7(11)14-9-4-2-8(3-5-9)6-10(12)13/h6,9H,2-5H2,1H3,(H,12,13)/b8-6-.
What are the key properties of 2-(4-acetyloxycyclohexylidene)acetic acid?
2-(4-acetyloxycyclohexylidene)acetic acid has a molecular weight of 198.22 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyloxycyclohexylidene)acetic acid is sourced from PubChem (CID 10774324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).