ethyl 3-[(3aS,6R)-3a-methyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydroinden-1-yl]-3-oxopropanoate

C18H26O3 — CID 11953569

IUPACethyl 3-[(3aS,6R)-3a-methyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydroinden-1-yl]-3-oxopropanoate
SMILESC=C(C)[C@@H]1CC[C@@]2(C)CCC(C(=O)CC(=O)OCC)=C2C1
InChIInChI=1S/C18H26O3/c1-5-21-17(20)11-16(19)14-7-9-18(4)8-6-13(12(2)3)10-15(14)18/h13H,2,5-11H2,1,3-4H3/t13-,18+/m1/s1
InChIKeyUMPVYWWVGPBKQO-ACJLOTCBSA-N
MW290.40 g/mol
LogP3.98
Rot. Bonds5

About ethyl 3-[(3aS,6R)-3a-methyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydroinden-1-yl]-3-oxopropanoate

ethyl 3-[(3aS,6R)-3a-methyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydroinden-1-yl]-3-oxopropanoate (PubChem CID 11953569) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is ethyl 3-[(3aS,6R)-3a-methyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydroinden-1-yl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[(3aS,6R)-3a-methyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydroinden-1-yl]-3-oxopropanoate
PubChem CID11953569
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Nameethyl 3-[(3aS,6R)-3a-methyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydroinden-1-yl]-3-oxopropanoate
SMILESC=C(C)[C@@H]1CC[C@@]2(C)CCC(C(=O)CC(=O)OCC)=C2C1
InChIInChI=1S/C18H26O3/c1-5-21-17(20)11-16(19)14-7-9-18(4)8-6-13(12(2)3)10-15(14)18/h13H,2,5-11H2,1,3-4H3/t13-,18+/m1/s1
InChIKeyUMPVYWWVGPBKQO-ACJLOTCBSA-N
XLogP3.98
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4aR)-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 5316284
(1,4a-dimethyl-3-oxo-7-prop-1-en-2-yl-2,4,5,6,7,8-hexahydronaphthalen-2-yl) acetate
CID 540645
ethyl (4S,9aS)-9a-methyl-2,7-dioxo-4-prop-1-en-2-yl-4,5,8,9-tetrahydro-3H-1-benzoxepine-6-carboxylate
CID 101179230
ethyl 3-(2,3,5,6,7,7a-hexahydro-1H-inden-4-yl)-3-oxopropanoate
CID 11521528
methyl 2-[(2S,4aR)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoate
CID 101086251
N-(1-methyl-4-prop-1-en-2-ylcyclohexyl)propanamide
CID 71510577
2-[(2S,4aR)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
CID 162970925
(1S,2S,6R,8aR)-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,5,6,7,8-hexahydro-1H-naphthalene-1,2-diol
CID 102496245
N-[(4,8a-dimethyl-6-prop-1-en-2-ylspiro[5,6,7,8-tetrahydronaphthalene-1,1'-cyclopentane]-2-yl)methyl]ethanamine
CID 162835006
(4R)-7-hydroxy-7-methyl-4-prop-1-en-2-yloxepan-2-one
CID 53297421
1-methyl-4-prop-1-en-2-ylcyclohexan-1-amine
CID 155018164
diethyl 2-[(4aS)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]-2-methylpropanedioate
CID 102575600

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3aS,6R)-3a-methyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydroinden-1-yl]-3-oxopropanoate?
The IUPAC name of ethyl 3-[(3aS,6R)-3a-methyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydroinden-1-yl]-3-oxopropanoate (CID 11953569) is ethyl 3-[(3aS,6R)-3a-methyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydroinden-1-yl]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[(3aS,6R)-3a-methyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydroinden-1-yl]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[(3aS,6R)-3a-methyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydroinden-1-yl]-3-oxopropanoate is C=C(C)[C@@H]1CC[C@@]2(C)CCC(C(=O)CC(=O)OCC)=C2C1.
What is the InChIKey of ethyl 3-[(3aS,6R)-3a-methyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydroinden-1-yl]-3-oxopropanoate?
The InChIKey is UMPVYWWVGPBKQO-ACJLOTCBSA-N. The full InChI is InChI=1S/C18H26O3/c1-5-21-17(20)11-16(19)14-7-9-18(4)8-6-13(12(2)3)10-15(14)18/h13H,2,5-11H2,1,3-4H3/t13-,18+/m1/s1.
What are the key properties of ethyl 3-[(3aS,6R)-3a-methyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydroinden-1-yl]-3-oxopropanoate?
ethyl 3-[(3aS,6R)-3a-methyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydroinden-1-yl]-3-oxopropanoate has a molecular weight of 290.40 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3aS,6R)-3a-methyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydroinden-1-yl]-3-oxopropanoate is sourced from PubChem (CID 11953569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).