(4S,4aS)-4-methyl-1-propan-2-yl-7-prop-1-en-2-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-one

C17H24O — CID 156582661

IUPAC(4S,4aS)-4-methyl-1-propan-2-yl-7-prop-1-en-2-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-one
SMILESC=C(C)C1=CC2=C(C(C)C)C(=O)C[C@H](C)[C@@H]2CC1
InChIInChI=1S/C17H24O/c1-10(2)13-6-7-14-12(5)8-16(18)17(11(3)4)15(14)9-13/h9,11-12,14H,1,6-8H2,2-5H3/t12-,14-/m0/s1
InChIKeyMNPCQXRHBXSTKX-JSGCOSHPSA-N
MW244.38 g/mol
LogP4.46
Rot. Bonds2

About (4S,4aS)-4-methyl-1-propan-2-yl-7-prop-1-en-2-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-one

(4S,4aS)-4-methyl-1-propan-2-yl-7-prop-1-en-2-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-one (PubChem CID 156582661) has the molecular formula C17H24O and a molecular weight of 244.38 g/mol. Its IUPAC name is (4S,4aS)-4-methyl-1-propan-2-yl-7-prop-1-en-2-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-one.

Molecular Properties

Compound Name(4S,4aS)-4-methyl-1-propan-2-yl-7-prop-1-en-2-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-one
PubChem CID156582661
Molecular FormulaC17H24O
Molecular Weight244.38 g/mol
Exact Mass244.18
IUPAC Name(4S,4aS)-4-methyl-1-propan-2-yl-7-prop-1-en-2-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-one
SMILESC=C(C)C1=CC2=C(C(C)C)C(=O)C[C@H](C)[C@@H]2CC1
InChIInChI=1S/C17H24O/c1-10(2)13-6-7-14-12(5)8-16(18)17(11(3)4)15(14)9-13/h9,11-12,14H,1,6-8H2,2-5H3/t12-,14-/m0/s1
InChIKeyMNPCQXRHBXSTKX-JSGCOSHPSA-N
XLogP4.46
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (4S,4aS)-4-methyl-1-propan-2-yl-7-prop-1-en-2-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S,4aS)-4-methyl-1-propan-2-yl-7-prop-1-en-2-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-one?
The IUPAC name of (4S,4aS)-4-methyl-1-propan-2-yl-7-prop-1-en-2-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-one (CID 156582661) is (4S,4aS)-4-methyl-1-propan-2-yl-7-prop-1-en-2-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-one.
What is the SMILES notation for (4S,4aS)-4-methyl-1-propan-2-yl-7-prop-1-en-2-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-one?
The canonical SMILES for (4S,4aS)-4-methyl-1-propan-2-yl-7-prop-1-en-2-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-one is C=C(C)C1=CC2=C(C(C)C)C(=O)C[C@H](C)[C@@H]2CC1.
What is the InChIKey of (4S,4aS)-4-methyl-1-propan-2-yl-7-prop-1-en-2-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-one?
The InChIKey is MNPCQXRHBXSTKX-JSGCOSHPSA-N. The full InChI is InChI=1S/C17H24O/c1-10(2)13-6-7-14-12(5)8-16(18)17(11(3)4)15(14)9-13/h9,11-12,14H,1,6-8H2,2-5H3/t12-,14-/m0/s1.
What are the key properties of (4S,4aS)-4-methyl-1-propan-2-yl-7-prop-1-en-2-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-one?
(4S,4aS)-4-methyl-1-propan-2-yl-7-prop-1-en-2-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-one has a molecular weight of 244.38 g/mol, XLogP of 4.46, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS)-4-methyl-1-propan-2-yl-7-prop-1-en-2-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-one is sourced from PubChem (CID 156582661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).