1-(4,4,7,7-tetramethyl-2-pentyl-1,3,5,6-tetrahydroinden-2-yl)prop-2-en-1-ol

C21H36O — CID 141032375

IUPAC1-(4,4,7,7-tetramethyl-2-pentyl-1,3,5,6-tetrahydroinden-2-yl)prop-2-en-1-ol
SMILESC=CC(O)C1(CCCCC)CC2=C(C1)C(C)(C)CCC2(C)C
InChIInChI=1S/C21H36O/c1-7-9-10-11-21(18(22)8-2)14-16-17(15-21)20(5,6)13-12-19(16,3)4/h8,18,22H,2,7,9-15H2,1,3-6H3
InChIKeyGVMZUVVFJAJAFG-UHFFFAOYSA-N
MW304.52 g/mol
LogP6.04
Rot. Bonds6

About 1-(4,4,7,7-tetramethyl-2-pentyl-1,3,5,6-tetrahydroinden-2-yl)prop-2-en-1-ol

1-(4,4,7,7-tetramethyl-2-pentyl-1,3,5,6-tetrahydroinden-2-yl)prop-2-en-1-ol (PubChem CID 141032375) has the molecular formula C21H36O and a molecular weight of 304.52 g/mol. Its IUPAC name is 1-(4,4,7,7-tetramethyl-2-pentyl-1,3,5,6-tetrahydroinden-2-yl)prop-2-en-1-ol.

Molecular Properties

Compound Name1-(4,4,7,7-tetramethyl-2-pentyl-1,3,5,6-tetrahydroinden-2-yl)prop-2-en-1-ol
PubChem CID141032375
Molecular FormulaC21H36O
Molecular Weight304.52 g/mol
Exact Mass304.28
IUPAC Name1-(4,4,7,7-tetramethyl-2-pentyl-1,3,5,6-tetrahydroinden-2-yl)prop-2-en-1-ol
SMILESC=CC(O)C1(CCCCC)CC2=C(C1)C(C)(C)CCC2(C)C
InChIInChI=1S/C21H36O/c1-7-9-10-11-21(18(22)8-2)14-16-17(15-21)20(5,6)13-12-19(16,3)4/h8,18,22H,2,7,9-15H2,1,3-6H3
InChIKeyGVMZUVVFJAJAFG-UHFFFAOYSA-N
XLogP6.04
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.52
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(4,4,7,7-tetramethyl-2-pentyl-1,3,5,6-tetrahydroinden-2-yl)prop-2-en-1-ol with MolForge

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Related Compounds

1-(1-butylcyclobutyl)prop-2-en-1-ol
CID 142645457
1-(1-hexylcyclopropyl)ethanol
CID 106798180
1-(1-butylcyclobutyl)-3-iodoprop-2-en-1-ol
CID 54306538
(E)-1-(1-butylcyclobutyl)-3-iodoprop-2-en-1-ol
CID 20565049
1-(1-butylcyclobutyl)hexan-1-ol
CID 143267865
ethenol;hexane
CID 22706833
3,3,7,7-tetramethyl-2-pentyl-1,4,5,6-tetrahydroindene-2-carboxylic acid
CID 141060580
4,4,6,6-tetramethyl-2-pentyl-3,5-dihydro-1H-pentalene-2-carboxylic acid
CID 22610211
undec-1-en-3-ol
CID 3015762
(3R)-dec-1-en-3-ol
CID 12619485
heptadec-1-en-3-ol
CID 11858939
1-octyl-1-prop-2-enylcyclopropane
CID 134979265

Frequently Asked Questions

What is the IUPAC name of 1-(4,4,7,7-tetramethyl-2-pentyl-1,3,5,6-tetrahydroinden-2-yl)prop-2-en-1-ol?
The IUPAC name of 1-(4,4,7,7-tetramethyl-2-pentyl-1,3,5,6-tetrahydroinden-2-yl)prop-2-en-1-ol (CID 141032375) is 1-(4,4,7,7-tetramethyl-2-pentyl-1,3,5,6-tetrahydroinden-2-yl)prop-2-en-1-ol.
What is the SMILES notation for 1-(4,4,7,7-tetramethyl-2-pentyl-1,3,5,6-tetrahydroinden-2-yl)prop-2-en-1-ol?
The canonical SMILES for 1-(4,4,7,7-tetramethyl-2-pentyl-1,3,5,6-tetrahydroinden-2-yl)prop-2-en-1-ol is C=CC(O)C1(CCCCC)CC2=C(C1)C(C)(C)CCC2(C)C.
What is the InChIKey of 1-(4,4,7,7-tetramethyl-2-pentyl-1,3,5,6-tetrahydroinden-2-yl)prop-2-en-1-ol?
The InChIKey is GVMZUVVFJAJAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O/c1-7-9-10-11-21(18(22)8-2)14-16-17(15-21)20(5,6)13-12-19(16,3)4/h8,18,22H,2,7,9-15H2,1,3-6H3.
What are the key properties of 1-(4,4,7,7-tetramethyl-2-pentyl-1,3,5,6-tetrahydroinden-2-yl)prop-2-en-1-ol?
1-(4,4,7,7-tetramethyl-2-pentyl-1,3,5,6-tetrahydroinden-2-yl)prop-2-en-1-ol has a molecular weight of 304.52 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4,7,7-tetramethyl-2-pentyl-1,3,5,6-tetrahydroinden-2-yl)prop-2-en-1-ol is sourced from PubChem (CID 141032375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).