(Z)-4-(4,4-dimethylcyclohexylidene)-3-methylbut-2-enoic acid

C13H20O2 — CID 164646196

IUPAC(Z)-4-(4,4-dimethylcyclohexylidene)-3-methylbut-2-enoic acid
SMILESC/C(C=C1CCC(C)(C)CC1)=C/C(=O)O
InChIInChI=1S/C13H20O2/c1-10(9-12(14)15)8-11-4-6-13(2,3)7-5-11/h8-9H,4-7H2,1-3H3,(H,14,15)/b10-9-
InChIKeyOXUANIOWBCWEBM-KTKRTIGZSA-N
MW208.30 g/mol
LogP3.54
Rot. Bonds2

About (Z)-4-(4,4-dimethylcyclohexylidene)-3-methylbut-2-enoic acid

(Z)-4-(4,4-dimethylcyclohexylidene)-3-methylbut-2-enoic acid (PubChem CID 164646196) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is (Z)-4-(4,4-dimethylcyclohexylidene)-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(4,4-dimethylcyclohexylidene)-3-methylbut-2-enoic acid
PubChem CID164646196
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name(Z)-4-(4,4-dimethylcyclohexylidene)-3-methylbut-2-enoic acid
SMILESC/C(C=C1CCC(C)(C)CC1)=C/C(=O)O
InChIInChI=1S/C13H20O2/c1-10(9-12(14)15)8-11-4-6-13(2,3)7-5-11/h8-9H,4-7H2,1-3H3,(H,14,15)/b10-9-
InChIKeyOXUANIOWBCWEBM-KTKRTIGZSA-N
XLogP3.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E,4E)-3-methyl-4-(2-propan-2-ylidenecyclohexylidene)but-2-enoic acid
CID 24975469
4-(5,5-dimethyl-2-oxoazepan-1-yl)-3-methylbut-2-enoic acid
CID 77064595
acetic acid;5,5-dimethylazocane-2,8-dione
CID 175986885
(2E)-2-(3,3-dimethylcyclohexylidene)acetic acid
CID 6428755
3-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid
CID 123200004
(2Z,4E,6Z)-3,6-dimethylocta-2,4,6-trienedioic acid
CID 134855099
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid;platinum
CID 87812938
(2Z,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)-5-tritionona-2,4,6,8-tetraenoic acid
CID 6913160
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid;hydron
CID 87908258
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid;methanol
CID 175522438
2-(4-methylcyclohexylidene)acetic acid
CID 4169398
(2E,4E,6E,8E)-8-[(6S)-2,6-dimethyl-7,7-dioxo-7λ6-thiabicyclo[4.2.0]oct-1-en-8-ylidene]-3,7-dimethylocta-2,4,6-trienoic acid
CID 145154035

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(4,4-dimethylcyclohexylidene)-3-methylbut-2-enoic acid?
The IUPAC name of (Z)-4-(4,4-dimethylcyclohexylidene)-3-methylbut-2-enoic acid (CID 164646196) is (Z)-4-(4,4-dimethylcyclohexylidene)-3-methylbut-2-enoic acid.
What is the SMILES notation for (Z)-4-(4,4-dimethylcyclohexylidene)-3-methylbut-2-enoic acid?
The canonical SMILES for (Z)-4-(4,4-dimethylcyclohexylidene)-3-methylbut-2-enoic acid is C/C(C=C1CCC(C)(C)CC1)=C/C(=O)O.
What is the InChIKey of (Z)-4-(4,4-dimethylcyclohexylidene)-3-methylbut-2-enoic acid?
The InChIKey is OXUANIOWBCWEBM-KTKRTIGZSA-N. The full InChI is InChI=1S/C13H20O2/c1-10(9-12(14)15)8-11-4-6-13(2,3)7-5-11/h8-9H,4-7H2,1-3H3,(H,14,15)/b10-9-.
What are the key properties of (Z)-4-(4,4-dimethylcyclohexylidene)-3-methylbut-2-enoic acid?
(Z)-4-(4,4-dimethylcyclohexylidene)-3-methylbut-2-enoic acid has a molecular weight of 208.30 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(4,4-dimethylcyclohexylidene)-3-methylbut-2-enoic acid is sourced from PubChem (CID 164646196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).