(4aR,5S)-8-methyl-5-prop-1-en-2-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-one

C14H18O — CID 125113933

IUPAC(4aR,5S)-8-methyl-5-prop-1-en-2-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-one
SMILESC=C(C)[C@H]1CC=C(C)C2=CC(=O)CC[C@@H]21
InChIInChI=1S/C14H18O/c1-9(2)12-6-4-10(3)14-8-11(15)5-7-13(12)14/h4,8,12-13H,1,5-7H2,2-3H3/t12-,13-/m1/s1
InChIKeySIKKHXYDIWGJAV-CHWSQXEVSA-N
MW202.30 g/mol
LogP3.43
Rot. Bonds1

About (4aR,5S)-8-methyl-5-prop-1-en-2-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-one

(4aR,5S)-8-methyl-5-prop-1-en-2-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-one (PubChem CID 125113933) has the molecular formula C14H18O and a molecular weight of 202.30 g/mol. Its IUPAC name is (4aR,5S)-8-methyl-5-prop-1-en-2-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-one.

Molecular Properties

Compound Name(4aR,5S)-8-methyl-5-prop-1-en-2-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-one
PubChem CID125113933
Molecular FormulaC14H18O
Molecular Weight202.30 g/mol
Exact Mass202.14
IUPAC Name(4aR,5S)-8-methyl-5-prop-1-en-2-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-one
SMILESC=C(C)[C@H]1CC=C(C)C2=CC(=O)CC[C@@H]21
InChIInChI=1S/C14H18O/c1-9(2)12-6-4-10(3)14-8-11(15)5-7-13(12)14/h4,8,12-13H,1,5-7H2,2-3H3/t12-,13-/m1/s1
InChIKeySIKKHXYDIWGJAV-CHWSQXEVSA-N
XLogP3.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-(hydroxymethyl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 71390243
(5R,6R)-6-(methoxymethoxy)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 129365391
2-methyl-6-(2-oxobut-3-enyl)-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 138606935
(5R)-2-methyl-6-(2-oxobut-3-enyl)-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 138606938
(3R,4aR,5R)-3,8-dimethyl-5-propan-2-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-one
CID 11053140
(3S,4aR,5R)-3-methoxy-3,8-dimethyl-5-propan-2-yl-4,4a,5,6-tetrahydronaphthalen-2-one
CID 10944794
cobalt;2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one;nickel
CID 87784204
(4S)-4-hydroxy-3-methylcyclohex-2-en-1-one
CID 11550009
(4S,5E,8R,9R)-4-hydroxy-5-methyl-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-11-one
CID 24939423
4-hydroxy-5-methyl-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-11-one
CID 74369134
methane;(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one;trans-(2R,5R)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
CID 160936177
(Z)-5-[(1R,6R)-1,3-dimethyl-2-oxo-6-prop-1-en-2-ylcyclohex-3-en-1-yl]-2-methylpent-2-enal
CID 10611389

Frequently Asked Questions

What is the IUPAC name of (4aR,5S)-8-methyl-5-prop-1-en-2-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-one?
The IUPAC name of (4aR,5S)-8-methyl-5-prop-1-en-2-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-one (CID 125113933) is (4aR,5S)-8-methyl-5-prop-1-en-2-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-one.
What is the SMILES notation for (4aR,5S)-8-methyl-5-prop-1-en-2-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-one?
The canonical SMILES for (4aR,5S)-8-methyl-5-prop-1-en-2-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-one is C=C(C)[C@H]1CC=C(C)C2=CC(=O)CC[C@@H]21.
What is the InChIKey of (4aR,5S)-8-methyl-5-prop-1-en-2-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-one?
The InChIKey is SIKKHXYDIWGJAV-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H18O/c1-9(2)12-6-4-10(3)14-8-11(15)5-7-13(12)14/h4,8,12-13H,1,5-7H2,2-3H3/t12-,13-/m1/s1.
What are the key properties of (4aR,5S)-8-methyl-5-prop-1-en-2-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-one?
(4aR,5S)-8-methyl-5-prop-1-en-2-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-one has a molecular weight of 202.30 g/mol, XLogP of 3.43, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S)-8-methyl-5-prop-1-en-2-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-one is sourced from PubChem (CID 125113933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).