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

C22H34O4 — CID 46935000

IUPACdimethyl (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
SMILESC=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C(\CC(=O)OC)C(=O)OC
InChIInChI=1S/C22H34O4/c1-15-8-11-18-21(2,3)12-7-13-22(18,4)17(15)10-9-16(20(24)26-6)14-19(23)25-5/h9,17-18H,1,7-8,10-14H2,2-6H3/b16-9+/t17-,18-,22+/m0/s1
InChIKeyCVWIJZGTJREBST-OXNXFDESSA-N
MW362.51 g/mol
LogP4.84
Rot. Bonds5

About 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

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 (PubChem CID 46935000) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedimethyl (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
PubChem CID46935000
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Namedimethyl (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
SMILESC=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C(\CC(=O)OC)C(=O)OC
InChIInChI=1S/C22H34O4/c1-15-8-11-18-21(2,3)12-7-13-22(18,4)17(15)10-9-16(20(24)26-6)14-19(23)25-5/h9,17-18H,1,7-8,10-14H2,2-6H3/b16-9+/t17-,18-,22+/m0/s1
InChIKeyCVWIJZGTJREBST-OXNXFDESSA-N
XLogP4.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C(\CC(=O)OC)C(=O)OC.
What is the InChIKey of 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?
The InChIKey is CVWIJZGTJREBST-OXNXFDESSA-N. The full InChI is InChI=1S/C22H34O4/c1-15-8-11-18-21(2,3)12-7-13-22(18,4)17(15)10-9-16(20(24)26-6)14-19(23)25-5/h9,17-18H,1,7-8,10-14H2,2-6H3/b16-9+/t17-,18-,22+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 362.51 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 46935000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).