methyl 4-(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)pent-2-enoate

C17H22O2 — CID 171108788

IUPACmethyl 4-(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)pent-2-enoate
SMILESCOC(=O)C=CC(C)C1CCC(C)c2ccccc21
InChIInChI=1S/C17H22O2/c1-12-8-10-15(13(2)9-11-17(18)19-3)16-7-5-4-6-14(12)16/h4-7,9,11-13,15H,8,10H2,1-3H3
InChIKeyTUECDRUAYMJODB-UHFFFAOYSA-N
MW258.36 g/mol
LogP4.03
Rot. Bonds3

About methyl 4-(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)pent-2-enoate

methyl 4-(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)pent-2-enoate (PubChem CID 171108788) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is methyl 4-(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)pent-2-enoate.

Molecular Properties

Compound Namemethyl 4-(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)pent-2-enoate
PubChem CID171108788
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Namemethyl 4-(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)pent-2-enoate
SMILESCOC(=O)C=CC(C)C1CCC(C)c2ccccc21
InChIInChI=1S/C17H22O2/c1-12-8-10-15(13(2)9-11-17(18)19-3)16-7-5-4-6-14(12)16/h4-7,9,11-13,15H,8,10H2,1-3H3
InChIKeyTUECDRUAYMJODB-UHFFFAOYSA-N
XLogP4.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]propanoate
CID 115418277
methyl (Z,4R)-4-phenylmethoxypent-2-enoate
CID 10082195
methyl (E,4S)-4-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]pent-2-enoate
CID 10062811
methyl (E,4S,5R)-5-methoxy-4-methyl-5-phenylpent-2-enoate
CID 134943373
methyl (E)-3-[(3S,6S)-6-methyl-3-propan-2-ylcyclohexen-1-yl]prop-2-enoate
CID 102502360
cis-methyl (1S,2S)-2-[(E,2S)-5-methoxy-5-oxopent-3-en-2-yl]-5-oxocyclopentane-1-carboxylate
CID 10977995
1-(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)propan-1-amine
CID 115420847
methyl (E)-3-(2,3-dihydro-1H-inden-1-ylamino)prop-2-enoate
CID 103239478
2-[(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-N-propan-2-ylacetamide
CID 81302197
4-methyl-N-propan-2-yl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 81301517
methyl (E,4S,5S)-5-hydroxy-4-(2-hydroxyphenyl)hex-2-enoate
CID 10354086
methyl (Z,4S)-4-methyl-5-phenylsulfanylpent-2-enoate
CID 11139120

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)pent-2-enoate?
The IUPAC name of methyl 4-(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)pent-2-enoate (CID 171108788) is methyl 4-(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)pent-2-enoate.
What is the SMILES notation for methyl 4-(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)pent-2-enoate?
The canonical SMILES for methyl 4-(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)pent-2-enoate is COC(=O)C=CC(C)C1CCC(C)c2ccccc21.
What is the InChIKey of methyl 4-(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)pent-2-enoate?
The InChIKey is TUECDRUAYMJODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O2/c1-12-8-10-15(13(2)9-11-17(18)19-3)16-7-5-4-6-14(12)16/h4-7,9,11-13,15H,8,10H2,1-3H3.
What are the key properties of methyl 4-(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)pent-2-enoate?
methyl 4-(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)pent-2-enoate has a molecular weight of 258.36 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)pent-2-enoate is sourced from PubChem (CID 171108788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).