(2E)-2-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]butanedioic acid

C20H30O4 — CID 46935001

IUPAC(2E)-2-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]butanedioic acid
SMILESC=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C(\CC(=O)O)C(=O)O
InChIInChI=1S/C20H30O4/c1-13-6-9-16-19(2,3)10-5-11-20(16,4)15(13)8-7-14(18(23)24)12-17(21)22/h7,15-16H,1,5-6,8-12H2,2-4H3,(H,21,22)(H,23,24)/b14-7+/t15-,16-,20+/m0/s1
InChIKeyVTLLVHKCLALDAF-QHYHZEAJSA-N
MW334.46 g/mol
LogP4.66
Rot. Bonds5

About (2E)-2-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]butanedioic acid

(2E)-2-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]butanedioic acid (PubChem CID 46935001) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (2E)-2-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]butanedioic acid.

Molecular Properties

Compound Name(2E)-2-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]butanedioic acid
PubChem CID46935001
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(2E)-2-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]butanedioic acid
SMILESC=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C(\CC(=O)O)C(=O)O
InChIInChI=1S/C20H30O4/c1-13-6-9-16-19(2,3)10-5-11-20(16,4)15(13)8-7-14(18(23)24)12-17(21)22/h7,15-16H,1,5-6,8-12H2,2-4H3,(H,21,22)(H,23,24)/b14-7+/t15-,16-,20+/m0/s1
InChIKeyVTLLVHKCLALDAF-QHYHZEAJSA-N
XLogP4.66
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Mispyric acid
CID 11259969
Zerumin A
CID 11723433
Coronadiene
CID 11995069
(E)-5-[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-(hydroxymethyl)-2-oxopent-3-enoic acid
CID 45360361
(1S,4aR,5S,8aR)-5-[(E)-3-carboxybut-2-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 637057
(+)-Zerumin A
CID 10781840
(2Z,6E)-8-[(1R,3R)-3-[(E)-4-Carboxy-3-methylbut-3-enyl]-2,2-dimethyl-4-methylidenecyclohexyl]-6-methyl-2-(4-methylpent-3-enyl)octa-2,6-dienoic acid
CID 10027720
(E)-4-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-(2-ethoxy-2-oxoethyl)but-2-enoic acid
CID 155539335
(Z)-3-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]prop-2-enoic acid
CID 25158098
dimethyl (2E)-2-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]butanedioate
CID 46935000
5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-formylpent-3-enoic acid
CID 163026565
(1R,8aS)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarboxylic acid
CID 44363032

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]butanedioic acid?
The IUPAC name of (2E)-2-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]butanedioic acid (CID 46935001) is (2E)-2-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]butanedioic acid.
What is the SMILES notation for (2E)-2-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]butanedioic acid?
The canonical SMILES for (2E)-2-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]butanedioic acid is C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C(\CC(=O)O)C(=O)O.
What is the InChIKey of (2E)-2-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]butanedioic acid?
The InChIKey is VTLLVHKCLALDAF-QHYHZEAJSA-N. The full InChI is InChI=1S/C20H30O4/c1-13-6-9-16-19(2,3)10-5-11-20(16,4)15(13)8-7-14(18(23)24)12-17(21)22/h7,15-16H,1,5-6,8-12H2,2-4H3,(H,21,22)(H,23,24)/b14-7+/t15-,16-,20+/m0/s1.
What are the key properties of (2E)-2-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]butanedioic acid?
(2E)-2-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]butanedioic acid has a molecular weight of 334.46 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]butanedioic acid is sourced from PubChem (CID 46935001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).