(E)-3-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]prop-2-enoic acid

C17H24O3 — CID 45482811

IUPAC(E)-3-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]prop-2-enoic acid
SMILESCC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C/C(=O)O
InChIInChI=1S/C17H24O3/c1-11-10-13(18)15-16(2,3)8-5-9-17(15,4)12(11)6-7-14(19)20/h6-7,10,12,15H,5,8-9H2,1-4H3,(H,19,20)/b7-6+/t12-,15-,17+/m0/s1
InChIKeyVJFQWFRGXBGQMI-ZPOPHIPLSA-N
MW276.38 g/mol
LogP3.61
Rot. Bonds2

About (E)-3-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]prop-2-enoic acid

(E)-3-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]prop-2-enoic acid (PubChem CID 45482811) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is (E)-3-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]prop-2-enoic acid
PubChem CID45482811
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name(E)-3-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]prop-2-enoic acid
SMILESCC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C/C(=O)O
InChIInChI=1S/C17H24O3/c1-11-10-13(18)15-16(2,3)8-5-9-17(15,4)12(11)6-7-14(19)20/h6-7,10,12,15H,5,8-9H2,1-4H3,(H,19,20)/b7-6+/t12-,15-,17+/m0/s1
InChIKeyVJFQWFRGXBGQMI-ZPOPHIPLSA-N
XLogP3.61
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]prop-2-enoic acid (CID 45482811) is (E)-3-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]prop-2-enoic acid is CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]prop-2-enoic acid?
The InChIKey is VJFQWFRGXBGQMI-ZPOPHIPLSA-N. The full InChI is InChI=1S/C17H24O3/c1-11-10-13(18)15-16(2,3)8-5-9-17(15,4)12(11)6-7-14(19)20/h6-7,10,12,15H,5,8-9H2,1-4H3,(H,19,20)/b7-6+/t12-,15-,17+/m0/s1.
What are the key properties of (E)-3-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]prop-2-enoic acid?
(E)-3-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]prop-2-enoic acid has a molecular weight of 276.38 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]prop-2-enoic acid is sourced from PubChem (CID 45482811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).