5-but-3-ynyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol

C15H18O — CID 63656307

IUPAC5-but-3-ynyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol
SMILESC#CCCC1(O)CCCCc2ccccc21
InChIInChI=1S/C15H18O/c1-2-3-11-15(16)12-7-6-9-13-8-4-5-10-14(13)15/h1,4-5,8,10,16H,3,6-7,9,11-12H2
InChIKeyCCVTYGQHCMVOSH-UHFFFAOYSA-N
MW214.31 g/mol
LogP3.01
Rot. Bonds2

About 5-but-3-ynyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol

5-but-3-ynyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol (PubChem CID 63656307) has the molecular formula C15H18O and a molecular weight of 214.31 g/mol. Its IUPAC name is 5-but-3-ynyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol.

Molecular Properties

Compound Name5-but-3-ynyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol
PubChem CID63656307
Molecular FormulaC15H18O
Molecular Weight214.31 g/mol
Exact Mass214.14
IUPAC Name5-but-3-ynyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol
SMILESC#CCCC1(O)CCCCc2ccccc21
InChIInChI=1S/C15H18O/c1-2-3-11-15(16)12-7-6-9-13-8-4-5-10-14(13)15/h1,4-5,8,10,16H,3,6-7,9,11-12H2
InChIKeyCCVTYGQHCMVOSH-UHFFFAOYSA-N
XLogP3.01
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-heptyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol
CID 65147147
1-(aminomethyl)-3,4-dihydro-2H-naphthalen-1-ol
CID 12914859
5-benzyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol
CID 43809316
1-(hydroxymethyl)-3,4-dihydro-2H-naphthalen-1-ol
CID 11084449
5-(2-methylbutyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol
CID 65147296
5-[(2-chlorophenyl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol
CID 60799204
1-(2-methylpropyl)-3,4-dihydro-2H-naphthalen-1-ol
CID 43809321
1-(2-methylsulfonylethyl)-3,4-dihydro-2H-naphthalen-1-ol
CID 65147607
5-(furan-2-ylmethyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol
CID 83173134
5-[2-(1-methylpyrazol-4-yl)ethyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol
CID 103005740
1-ethynyl-3,4-dihydro-2H-naphthalen-1-ol
CID 12840344
5-methyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol
CID 15751789

Frequently Asked Questions

What is the IUPAC name of 5-but-3-ynyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol?
The IUPAC name of 5-but-3-ynyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol (CID 63656307) is 5-but-3-ynyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol.
What is the SMILES notation for 5-but-3-ynyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol?
The canonical SMILES for 5-but-3-ynyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol is C#CCCC1(O)CCCCc2ccccc21.
What is the InChIKey of 5-but-3-ynyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol?
The InChIKey is CCVTYGQHCMVOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O/c1-2-3-11-15(16)12-7-6-9-13-8-4-5-10-14(13)15/h1,4-5,8,10,16H,3,6-7,9,11-12H2.
What are the key properties of 5-but-3-ynyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol?
5-but-3-ynyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol has a molecular weight of 214.31 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-3-ynyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol is sourced from PubChem (CID 63656307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).