(E)-3-methyl-4-[(7R)-1,1,6,7-tetramethyl-2,3,4,7,8,9-hexahydrobenzo[7]annulen-5-yl]but-2-enoic acid

C20H30O2 — CID 71519907

IUPAC(E)-3-methyl-4-[(7R)-1,1,6,7-tetramethyl-2,3,4,7,8,9-hexahydrobenzo[7]annulen-5-yl]but-2-enoic acid
SMILESCC1=C(C/C(C)=C/C(=O)O)C2=C(CC[C@H]1C)C(C)(C)CCC2
InChIInChI=1S/C20H30O2/c1-13(12-19(21)22)11-17-15(3)14(2)8-9-18-16(17)7-6-10-20(18,4)5/h12,14H,6-11H2,1-5H3,(H,21,22)/b13-12+/t14-/m1/s1
InChIKeyFTPHUZUSRWWTEH-XTZCOPOCSA-N
MW302.46 g/mol
LogP5.66
Rot. Bonds3

About (E)-3-methyl-4-[(7R)-1,1,6,7-tetramethyl-2,3,4,7,8,9-hexahydrobenzo[7]annulen-5-yl]but-2-enoic acid

(E)-3-methyl-4-[(7R)-1,1,6,7-tetramethyl-2,3,4,7,8,9-hexahydrobenzo[7]annulen-5-yl]but-2-enoic acid (PubChem CID 71519907) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (E)-3-methyl-4-[(7R)-1,1,6,7-tetramethyl-2,3,4,7,8,9-hexahydrobenzo[7]annulen-5-yl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-methyl-4-[(7R)-1,1,6,7-tetramethyl-2,3,4,7,8,9-hexahydrobenzo[7]annulen-5-yl]but-2-enoic acid
PubChem CID71519907
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(E)-3-methyl-4-[(7R)-1,1,6,7-tetramethyl-2,3,4,7,8,9-hexahydrobenzo[7]annulen-5-yl]but-2-enoic acid
SMILESCC1=C(C/C(C)=C/C(=O)O)C2=C(CC[C@H]1C)C(C)(C)CCC2
InChIInChI=1S/C20H30O2/c1-13(12-19(21)22)11-17-15(3)14(2)8-9-18-16(17)7-6-10-20(18,4)5/h12,14H,6-11H2,1-5H3,(H,21,22)/b13-12+/t14-/m1/s1
InChIKeyFTPHUZUSRWWTEH-XTZCOPOCSA-N
XLogP5.66
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.46
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

methyl (E,5S)-5-hydroxy-3-methyl-5-[(1S,2R)-1,2,5,5-tetramethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]pent-2-enoate
CID 71520817
(2Z,4Z,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-trienoic acid
CID 5326825
5-[5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid
CID 85317777
(E)-5-[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid
CID 15558527
(Z)-5-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid
CID 15720133
3-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid
CID 123200004
3-methyl-1-(2,3,6,6-tetramethylcyclohexen-1-yl)but-2-en-1-one
CID 23338026
(E)-3-methyl-5-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)pent-2-enoic acid
CID 139591345
(2E,4E,6E,8Z)-9-amino-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid
CID 175479299
(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoic acid
CID 5383969
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid;platinum
CID 87812938
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid;hydron
CID 87908258

Frequently Asked Questions

What is the IUPAC name of (E)-3-methyl-4-[(7R)-1,1,6,7-tetramethyl-2,3,4,7,8,9-hexahydrobenzo[7]annulen-5-yl]but-2-enoic acid?
The IUPAC name of (E)-3-methyl-4-[(7R)-1,1,6,7-tetramethyl-2,3,4,7,8,9-hexahydrobenzo[7]annulen-5-yl]but-2-enoic acid (CID 71519907) is (E)-3-methyl-4-[(7R)-1,1,6,7-tetramethyl-2,3,4,7,8,9-hexahydrobenzo[7]annulen-5-yl]but-2-enoic acid.
What is the SMILES notation for (E)-3-methyl-4-[(7R)-1,1,6,7-tetramethyl-2,3,4,7,8,9-hexahydrobenzo[7]annulen-5-yl]but-2-enoic acid?
The canonical SMILES for (E)-3-methyl-4-[(7R)-1,1,6,7-tetramethyl-2,3,4,7,8,9-hexahydrobenzo[7]annulen-5-yl]but-2-enoic acid is CC1=C(C/C(C)=C/C(=O)O)C2=C(CC[C@H]1C)C(C)(C)CCC2.
What is the InChIKey of (E)-3-methyl-4-[(7R)-1,1,6,7-tetramethyl-2,3,4,7,8,9-hexahydrobenzo[7]annulen-5-yl]but-2-enoic acid?
The InChIKey is FTPHUZUSRWWTEH-XTZCOPOCSA-N. The full InChI is InChI=1S/C20H30O2/c1-13(12-19(21)22)11-17-15(3)14(2)8-9-18-16(17)7-6-10-20(18,4)5/h12,14H,6-11H2,1-5H3,(H,21,22)/b13-12+/t14-/m1/s1.
What are the key properties of (E)-3-methyl-4-[(7R)-1,1,6,7-tetramethyl-2,3,4,7,8,9-hexahydrobenzo[7]annulen-5-yl]but-2-enoic acid?
(E)-3-methyl-4-[(7R)-1,1,6,7-tetramethyl-2,3,4,7,8,9-hexahydrobenzo[7]annulen-5-yl]but-2-enoic acid has a molecular weight of 302.46 g/mol, XLogP of 5.66, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methyl-4-[(7R)-1,1,6,7-tetramethyl-2,3,4,7,8,9-hexahydrobenzo[7]annulen-5-yl]but-2-enoic acid is sourced from PubChem (CID 71519907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).