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

C20H30O3 — CID 57409766

IUPAC(E)-5-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid
SMILESCC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC/C(C)=C/C(=O)O
InChIInChI=1S/C20H30O3/c1-13(11-17(22)23)7-8-15-14(2)12-16(21)18-19(3,4)9-6-10-20(15,18)5/h11-12,15,18H,6-10H2,1-5H3,(H,22,23)/b13-11+/t15-,18-,20+/m0/s1
InChIKeyBRQTUFLANBMESD-DFVZQIDDSA-N
MW318.46 g/mol
LogP4.78
Rot. Bonds4

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

(E)-5-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid (PubChem CID 57409766) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (E)-5-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid.

Molecular Properties

Compound Name(E)-5-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid
PubChem CID57409766
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(E)-5-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid
SMILESCC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC/C(C)=C/C(=O)O
InChIInChI=1S/C20H30O3/c1-13(11-17(22)23)7-8-15-14(2)12-16(21)18-19(3,4)9-6-10-20(15,18)5/h11-12,15,18H,6-10H2,1-5H3,(H,22,23)/b13-11+/t15-,18-,20+/m0/s1
InChIKeyBRQTUFLANBMESD-DFVZQIDDSA-N
XLogP4.78
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.78
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)-5-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid?
The IUPAC name of (E)-5-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid (CID 57409766) is (E)-5-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid.
What is the SMILES notation for (E)-5-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid?
The canonical SMILES for (E)-5-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid is CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC/C(C)=C/C(=O)O.
What is the InChIKey of (E)-5-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid?
The InChIKey is BRQTUFLANBMESD-DFVZQIDDSA-N. The full InChI is InChI=1S/C20H30O3/c1-13(11-17(22)23)7-8-15-14(2)12-16(21)18-19(3,4)9-6-10-20(15,18)5/h11-12,15,18H,6-10H2,1-5H3,(H,22,23)/b13-11+/t15-,18-,20+/m0/s1.
What are the key properties of (E)-5-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid?
(E)-5-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid has a molecular weight of 318.46 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid is sourced from PubChem (CID 57409766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).