(1S)-4-tert-butyl-1,2,2,3,5,5,6,6-octamethylcyclohex-3-ene-1-carboxylic acid

C19H34O2 — CID 134192881

IUPAC(1S)-4-tert-butyl-1,2,2,3,5,5,6,6-octamethylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C(C)(C)C)C(C)(C)C(C)(C)[C@@](C)(C(=O)O)C1(C)C
InChIInChI=1S/C19H34O2/c1-12-13(15(2,3)4)17(7,8)18(9,10)19(11,14(20)21)16(12,5)6/h1-11H3,(H,20,21)/t19-/m0/s1
InChIKeyUAEGZWVXGBCBQX-IBGZPJMESA-N
MW294.48 g/mol
LogP5.53
Rot. Bonds1

About (1S)-4-tert-butyl-1,2,2,3,5,5,6,6-octamethylcyclohex-3-ene-1-carboxylic acid

(1S)-4-tert-butyl-1,2,2,3,5,5,6,6-octamethylcyclohex-3-ene-1-carboxylic acid (PubChem CID 134192881) has the molecular formula C19H34O2 and a molecular weight of 294.48 g/mol. Its IUPAC name is (1S)-4-tert-butyl-1,2,2,3,5,5,6,6-octamethylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S)-4-tert-butyl-1,2,2,3,5,5,6,6-octamethylcyclohex-3-ene-1-carboxylic acid
PubChem CID134192881
Molecular FormulaC19H34O2
Molecular Weight294.48 g/mol
Exact Mass294.26
IUPAC Name(1S)-4-tert-butyl-1,2,2,3,5,5,6,6-octamethylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C(C)(C)C)C(C)(C)C(C)(C)[C@@](C)(C(=O)O)C1(C)C
InChIInChI=1S/C19H34O2/c1-12-13(15(2,3)4)17(7,8)18(9,10)19(11,14(20)21)16(12,5)6/h1-11H3,(H,20,21)/t19-/m0/s1
InChIKeyUAEGZWVXGBCBQX-IBGZPJMESA-N
XLogP5.53
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.48
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-4-tert-butyl-1,2,2,3,5,5,6,6-octamethylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S)-4-tert-butyl-1,2,2,3,5,5,6,6-octamethylcyclohex-3-ene-1-carboxylic acid (CID 134192881) is (1S)-4-tert-butyl-1,2,2,3,5,5,6,6-octamethylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S)-4-tert-butyl-1,2,2,3,5,5,6,6-octamethylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S)-4-tert-butyl-1,2,2,3,5,5,6,6-octamethylcyclohex-3-ene-1-carboxylic acid is CC1=C(C(C)(C)C)C(C)(C)C(C)(C)[C@@](C)(C(=O)O)C1(C)C.
What is the InChIKey of (1S)-4-tert-butyl-1,2,2,3,5,5,6,6-octamethylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is UAEGZWVXGBCBQX-IBGZPJMESA-N. The full InChI is InChI=1S/C19H34O2/c1-12-13(15(2,3)4)17(7,8)18(9,10)19(11,14(20)21)16(12,5)6/h1-11H3,(H,20,21)/t19-/m0/s1.
What are the key properties of (1S)-4-tert-butyl-1,2,2,3,5,5,6,6-octamethylcyclohex-3-ene-1-carboxylic acid?
(1S)-4-tert-butyl-1,2,2,3,5,5,6,6-octamethylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 294.48 g/mol, XLogP of 5.53, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4-tert-butyl-1,2,2,3,5,5,6,6-octamethylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 134192881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).