methyl 2-(8-formyl-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)prop-2-enoate

C16H22O3 — CID 162816855

IUPACmethyl 2-(8-formyl-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)prop-2-enoate
SMILESC=C(C(=O)OC)C1CCC2(C)CCCC(C=O)=C2C1
InChIInChI=1S/C16H22O3/c1-11(15(18)19-3)12-6-8-16(2)7-4-5-13(10-17)14(16)9-12/h10,12H,1,4-9H2,2-3H3
InChIKeyVPIKHSFMIHXEBJ-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.20
Rot. Bonds3

About methyl 2-(8-formyl-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)prop-2-enoate

methyl 2-(8-formyl-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)prop-2-enoate (PubChem CID 162816855) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is methyl 2-(8-formyl-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-(8-formyl-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)prop-2-enoate
PubChem CID162816855
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Namemethyl 2-(8-formyl-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)prop-2-enoate
SMILESC=C(C(=O)OC)C1CCC2(C)CCCC(C=O)=C2C1
InChIInChI=1S/C16H22O3/c1-11(15(18)19-3)12-6-8-16(2)7-4-5-13(10-17)14(16)9-12/h10,12H,1,4-9H2,2-3H3
InChIKeyVPIKHSFMIHXEBJ-UHFFFAOYSA-N
XLogP3.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-(8-formyl-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)prop-2-enoate with MolForge

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Related Compounds

methyl 2-[(2S,4aR)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoate
CID 101086251
2-[(2S,4aR)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
CID 162970925
methyl 2-[(2R,4aR,8aS)-8a-hydroperoxy-4a-methyl-8-methylidene-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoate
CID 162856359
methyl 2-[(2S,4S,4aS,8aS)-4-acetyloxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoate
CID 15720103
(4aR)-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 5316284
methyl 2-(oxan-3-yl)prop-2-enoate
CID 117266894
methyl 2-[(2R,4aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]prop-2-enoate
CID 101479375
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
methyl 2-[(1S,3R,6R,8R,11E,15S)-6,11,15-trimethyl-7,16-dioxatricyclo[13.1.0.06,8]hexadec-11-en-3-yl]prop-2-enoate
CID 163166931
methyl 2-[(1aR,3aS,6R,7aR,7bS)-3a,7b-dimethyl-1a,2,3,4,5,6,7,7a-octahydronaphtho[1,2-b]oxiren-6-yl]prop-2-enoate
CID 122401435
[(2S,4aR)-1-formyl-4a-methyl-2,3,4,5,6,7,8,9-octahydrobenzo[7]annulen-2-yl] acetate
CID 11265201
methyl 2-[(3R,5S,6S)-6,10-dimethyl-8-oxospiro[4.5]dec-9-en-3-yl]prop-2-enoate
CID 163193453

Frequently Asked Questions

What is the IUPAC name of methyl 2-(8-formyl-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)prop-2-enoate?
The IUPAC name of methyl 2-(8-formyl-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)prop-2-enoate (CID 162816855) is methyl 2-(8-formyl-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)prop-2-enoate.
What is the SMILES notation for methyl 2-(8-formyl-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)prop-2-enoate?
The canonical SMILES for methyl 2-(8-formyl-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)prop-2-enoate is C=C(C(=O)OC)C1CCC2(C)CCCC(C=O)=C2C1.
What is the InChIKey of methyl 2-(8-formyl-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)prop-2-enoate?
The InChIKey is VPIKHSFMIHXEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-11(15(18)19-3)12-6-8-16(2)7-4-5-13(10-17)14(16)9-12/h10,12H,1,4-9H2,2-3H3.
What are the key properties of methyl 2-(8-formyl-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)prop-2-enoate?
methyl 2-(8-formyl-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)prop-2-enoate has a molecular weight of 262.35 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(8-formyl-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)prop-2-enoate is sourced from PubChem (CID 162816855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).