5-butyl-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]cyclohexa-1,3-diene-1,3-diol

C20H30O2 — CID 155767211

IUPAC5-butyl-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]cyclohexa-1,3-diene-1,3-diol
SMILESC=C(C)[C@@H]1CCC(C)=CC1C1=C(O)CC(CCCC)C=C1O
InChIInChI=1S/C20H30O2/c1-5-6-7-15-11-18(21)20(19(22)12-15)17-10-14(4)8-9-16(17)13(2)3/h10-11,15-17,21-22H,2,5-9,12H2,1,3-4H3/t15?,16-,17?/m0/s1
InChIKeyPPAIJVLLQADQJX-CGZBRXJRSA-N
MW302.46 g/mol
LogP6.00
Rot. Bonds5

About 5-butyl-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]cyclohexa-1,3-diene-1,3-diol

5-butyl-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]cyclohexa-1,3-diene-1,3-diol (PubChem CID 155767211) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is 5-butyl-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]cyclohexa-1,3-diene-1,3-diol.

Molecular Properties

Compound Name5-butyl-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]cyclohexa-1,3-diene-1,3-diol
PubChem CID155767211
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name5-butyl-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]cyclohexa-1,3-diene-1,3-diol
SMILESC=C(C)[C@@H]1CCC(C)=CC1C1=C(O)CC(CCCC)C=C1O
InChIInChI=1S/C20H30O2/c1-5-6-7-15-11-18(21)20(19(22)12-15)17-10-14(4)8-9-16(17)13(2)3/h10-11,15-17,21-22H,2,5-9,12H2,1,3-4H3/t15?,16-,17?/m0/s1
InChIKeyPPAIJVLLQADQJX-CGZBRXJRSA-N
XLogP6.00
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.46
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 5-butyl-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]cyclohexa-1,3-diene-1,3-diol?
The IUPAC name of 5-butyl-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]cyclohexa-1,3-diene-1,3-diol (CID 155767211) is 5-butyl-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]cyclohexa-1,3-diene-1,3-diol.
What is the SMILES notation for 5-butyl-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]cyclohexa-1,3-diene-1,3-diol?
The canonical SMILES for 5-butyl-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]cyclohexa-1,3-diene-1,3-diol is C=C(C)[C@@H]1CCC(C)=CC1C1=C(O)CC(CCCC)C=C1O.
What is the InChIKey of 5-butyl-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]cyclohexa-1,3-diene-1,3-diol?
The InChIKey is PPAIJVLLQADQJX-CGZBRXJRSA-N. The full InChI is InChI=1S/C20H30O2/c1-5-6-7-15-11-18(21)20(19(22)12-15)17-10-14(4)8-9-16(17)13(2)3/h10-11,15-17,21-22H,2,5-9,12H2,1,3-4H3/t15?,16-,17?/m0/s1.
What are the key properties of 5-butyl-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]cyclohexa-1,3-diene-1,3-diol?
5-butyl-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]cyclohexa-1,3-diene-1,3-diol has a molecular weight of 302.46 g/mol, XLogP of 6.00, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]cyclohexa-1,3-diene-1,3-diol is sourced from PubChem (CID 155767211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).