(7-ethynyl-4a-methyl-6,7,8,8a-tetrahydro-5H-naphthalen-1-yl)methanol

C14H18O — CID 85369323

IUPAC(7-ethynyl-4a-methyl-6,7,8,8a-tetrahydro-5H-naphthalen-1-yl)methanol
SMILESC#CC1CCC2(C)C=CC=C(CO)C2C1
InChIInChI=1S/C14H18O/c1-3-11-6-8-14(2)7-4-5-12(10-15)13(14)9-11/h1,4-5,7,11,13,15H,6,8-10H2,2H3
InChIKeyVYUNHYNBOBNJTK-UHFFFAOYSA-N
MW202.30 g/mol
LogP2.53
Rot. Bonds1

About (7-ethynyl-4a-methyl-6,7,8,8a-tetrahydro-5H-naphthalen-1-yl)methanol

(7-ethynyl-4a-methyl-6,7,8,8a-tetrahydro-5H-naphthalen-1-yl)methanol (PubChem CID 85369323) has the molecular formula C14H18O and a molecular weight of 202.30 g/mol. Its IUPAC name is (7-ethynyl-4a-methyl-6,7,8,8a-tetrahydro-5H-naphthalen-1-yl)methanol.

Molecular Properties

Compound Name(7-ethynyl-4a-methyl-6,7,8,8a-tetrahydro-5H-naphthalen-1-yl)methanol
PubChem CID85369323
Molecular FormulaC14H18O
Molecular Weight202.30 g/mol
Exact Mass202.14
IUPAC Name(7-ethynyl-4a-methyl-6,7,8,8a-tetrahydro-5H-naphthalen-1-yl)methanol
SMILESC#CC1CCC2(C)C=CC=C(CO)C2C1
InChIInChI=1S/C14H18O/c1-3-11-6-8-14(2)7-4-5-12(10-15)13(14)9-11/h1,4-5,7,11,13,15H,6,8-10H2,2H3
InChIKeyVYUNHYNBOBNJTK-UHFFFAOYSA-N
XLogP2.53
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 52.53
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

(1S,4S,5Z,7E,9R)-8-(hydroxymethyl)-4,11,11-trimethylbicyclo[7.2.0]undeca-5,7-diene-1,4-diol
CID 5458929
(1R,4aR,8aS)-5-(hydroxymethyl)-8a-methyl-4,4a-dihydro-1H-naphthalen-1-ol
CID 165343412
ethynylcyclopropane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 159571959
ethane-1,2-diol;ethynylcyclopropane
CID 90281730
[(1R,2S,5R,8R,9S)-2,5,9-trimethyl-3-tricyclo[6.3.0.01,5]undec-3-enyl]methanol
CID 12040933
[(3aS,7aS)-2,3,3a,7a-tetrahydro-1H-inden-4-yl]methanol
CID 24756745
1-ethyl-3-ethynylcyclopentane
CID 143708095
2-(6,6-dimethyl-2-bicyclo[3.3.1]non-2-enyl)ethanol
CID 57059178
4-(3-ethynyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid
CID 142051791
4-(hydroxymethyl)-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-ol
CID 14829019
tetrakis((6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methanol);titanium
CID 177408471
2-(cyclopropylmethyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 150331612

Frequently Asked Questions

What is the IUPAC name of (7-ethynyl-4a-methyl-6,7,8,8a-tetrahydro-5H-naphthalen-1-yl)methanol?
The IUPAC name of (7-ethynyl-4a-methyl-6,7,8,8a-tetrahydro-5H-naphthalen-1-yl)methanol (CID 85369323) is (7-ethynyl-4a-methyl-6,7,8,8a-tetrahydro-5H-naphthalen-1-yl)methanol.
What is the SMILES notation for (7-ethynyl-4a-methyl-6,7,8,8a-tetrahydro-5H-naphthalen-1-yl)methanol?
The canonical SMILES for (7-ethynyl-4a-methyl-6,7,8,8a-tetrahydro-5H-naphthalen-1-yl)methanol is C#CC1CCC2(C)C=CC=C(CO)C2C1.
What is the InChIKey of (7-ethynyl-4a-methyl-6,7,8,8a-tetrahydro-5H-naphthalen-1-yl)methanol?
The InChIKey is VYUNHYNBOBNJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O/c1-3-11-6-8-14(2)7-4-5-12(10-15)13(14)9-11/h1,4-5,7,11,13,15H,6,8-10H2,2H3.
What are the key properties of (7-ethynyl-4a-methyl-6,7,8,8a-tetrahydro-5H-naphthalen-1-yl)methanol?
(7-ethynyl-4a-methyl-6,7,8,8a-tetrahydro-5H-naphthalen-1-yl)methanol has a molecular weight of 202.30 g/mol, XLogP of 2.53, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (7-ethynyl-4a-methyl-6,7,8,8a-tetrahydro-5H-naphthalen-1-yl)methanol is sourced from PubChem (CID 85369323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).