ethyl (2E,4E)-5-[(2S,4aS,8aS)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]hexa-2,4-dienoate

C20H30O2 — CID 154708802

IUPACethyl (2E,4E)-5-[(2S,4aS,8aS)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]hexa-2,4-dienoate
SMILESCCOC(=O)/C=C/C=C(\C)[C@H]1CC[C@]2(C)CCC=C(C)[C@H]2C1
InChIInChI=1S/C20H30O2/c1-5-22-19(21)10-6-8-15(2)17-11-13-20(4)12-7-9-16(3)18(20)14-17/h6,8-10,17-18H,5,7,11-14H2,1-4H3/b10-6+,15-8+/t17-,18+,20-/m0/s1
InChIKeyRGCYFQSYFXSJMZ-CCDXMLDZSA-N
MW302.46 g/mol
LogP5.21
Rot. Bonds4

About ethyl (2E,4E)-5-[(2S,4aS,8aS)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]hexa-2,4-dienoate

ethyl (2E,4E)-5-[(2S,4aS,8aS)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]hexa-2,4-dienoate (PubChem CID 154708802) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is ethyl (2E,4E)-5-[(2S,4aS,8aS)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]hexa-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E)-5-[(2S,4aS,8aS)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]hexa-2,4-dienoate
PubChem CID154708802
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Nameethyl (2E,4E)-5-[(2S,4aS,8aS)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]hexa-2,4-dienoate
SMILESCCOC(=O)/C=C/C=C(\C)[C@H]1CC[C@]2(C)CCC=C(C)[C@H]2C1
InChIInChI=1S/C20H30O2/c1-5-22-19(21)10-6-8-15(2)17-11-13-20(4)12-7-9-16(3)18(20)14-17/h6,8-10,17-18H,5,7,11-14H2,1-4H3/b10-6+,15-8+/t17-,18+,20-/m0/s1
InChIKeyRGCYFQSYFXSJMZ-CCDXMLDZSA-N
XLogP5.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.46
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3E,5E)-6-[(2S,4aS,8aS)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]-2-methylhepta-3,5-dien-2-ol
CID 154708795
(E)-1-[(2S,4aS,8aS)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]-3-phenylprop-2-en-1-one
CID 139080818
2-(4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl)prop-2-enoic acid
CID 14706940
methyl 2-[(2R,4aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]prop-2-enoate
CID 101479375
(3R,4aR,8aR)-5,8a-dimethyl-3-(6-methylhepta-1,5-dien-2-yl)-2,3,4,4a,7,8-hexahydro-1H-naphthalene
CID 71569019
(4R)-3-(4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalene-2-carbonyl)-4-benzyl-1,3-oxazolidin-2-one
CID 154708798
methyl 2-[(2R,4aR,8aR)-8-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]-4a-methyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]prop-2-enoate
CID 162894637
(4aS,6S,8aR)-4,8a-dimethyl-6-[(2E)-6-methyl-4-oxohepta-2,5-dien-2-yl]-1,4a,5,6,7,8-hexahydronaphthalen-2-one
CID 102135965
2-[(2R,4aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-ol;methane
CID 157399414
methyl (4aR,7S,8aS)-4a-methyl-7-prop-1-en-2-yl-4,5,6,7,8,8a-hexahydro-3H-naphthalene-1-carboxylate
CID 162875906
ethyl (2E,4E)-6-hydroxy-5-methylhexa-2,4-dienoate
CID 56600714
ethyl (2E,4E)-5-methyl-6-oxohexa-2,4-dienoate
CID 15397000

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E)-5-[(2S,4aS,8aS)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]hexa-2,4-dienoate?
The IUPAC name of ethyl (2E,4E)-5-[(2S,4aS,8aS)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]hexa-2,4-dienoate (CID 154708802) is ethyl (2E,4E)-5-[(2S,4aS,8aS)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]hexa-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E)-5-[(2S,4aS,8aS)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]hexa-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E)-5-[(2S,4aS,8aS)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]hexa-2,4-dienoate is CCOC(=O)/C=C/C=C(\C)[C@H]1CC[C@]2(C)CCC=C(C)[C@H]2C1.
What is the InChIKey of ethyl (2E,4E)-5-[(2S,4aS,8aS)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]hexa-2,4-dienoate?
The InChIKey is RGCYFQSYFXSJMZ-CCDXMLDZSA-N. The full InChI is InChI=1S/C20H30O2/c1-5-22-19(21)10-6-8-15(2)17-11-13-20(4)12-7-9-16(3)18(20)14-17/h6,8-10,17-18H,5,7,11-14H2,1-4H3/b10-6+,15-8+/t17-,18+,20-/m0/s1.
What are the key properties of ethyl (2E,4E)-5-[(2S,4aS,8aS)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]hexa-2,4-dienoate?
ethyl (2E,4E)-5-[(2S,4aS,8aS)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]hexa-2,4-dienoate has a molecular weight of 302.46 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E)-5-[(2S,4aS,8aS)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]hexa-2,4-dienoate is sourced from PubChem (CID 154708802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).