[6-methyl-5-(3-methyl-6-phosphanylhexyl)-3,4,5,6-tetrahydro-2H-naphthalen-4a-yl] propanoate

C21H35O2P — CID 142963761

IUPAC[6-methyl-5-(3-methyl-6-phosphanylhexyl)-3,4,5,6-tetrahydro-2H-naphthalen-4a-yl] propanoate
SMILESCCC(=O)OC12CCCC=C1C=CC(C)C2CCC(C)CCCP
InChIInChI=1S/C21H35O2P/c1-4-20(22)23-21-14-6-5-9-18(21)12-11-17(3)19(21)13-10-16(2)8-7-15-24/h9,11-12,16-17,19H,4-8,10,13-15,24H2,1-3H3
InChIKeyVFKWGLZJAJOODU-UHFFFAOYSA-N
MW350.48 g/mol
LogP5.68
Rot. Bonds8

About [6-methyl-5-(3-methyl-6-phosphanylhexyl)-3,4,5,6-tetrahydro-2H-naphthalen-4a-yl] propanoate

[6-methyl-5-(3-methyl-6-phosphanylhexyl)-3,4,5,6-tetrahydro-2H-naphthalen-4a-yl] propanoate (PubChem CID 142963761) has the molecular formula C21H35O2P and a molecular weight of 350.48 g/mol. Its IUPAC name is [6-methyl-5-(3-methyl-6-phosphanylhexyl)-3,4,5,6-tetrahydro-2H-naphthalen-4a-yl] propanoate.

Molecular Properties

Compound Name[6-methyl-5-(3-methyl-6-phosphanylhexyl)-3,4,5,6-tetrahydro-2H-naphthalen-4a-yl] propanoate
PubChem CID142963761
Molecular FormulaC21H35O2P
Molecular Weight350.48 g/mol
Exact Mass350.24
IUPAC Name[6-methyl-5-(3-methyl-6-phosphanylhexyl)-3,4,5,6-tetrahydro-2H-naphthalen-4a-yl] propanoate
SMILESCCC(=O)OC12CCCC=C1C=CC(C)C2CCC(C)CCCP
InChIInChI=1S/C21H35O2P/c1-4-20(22)23-21-14-6-5-9-18(21)12-11-17(3)19(21)13-10-16(2)8-7-15-24/h9,11-12,16-17,19H,4-8,10,13-15,24H2,1-3H3
InChIKeyVFKWGLZJAJOODU-UHFFFAOYSA-N
XLogP5.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.48
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [6-methyl-5-(3-methyl-6-phosphanylhexyl)-3,4,5,6-tetrahydro-2H-naphthalen-4a-yl] propanoate with MolForge

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Related Compounds

(5E,10E)-13-(8a-ethyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-5,10-dienoate
CID 59271331
(5E,10E)-13-(8a-ethyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-5,10-dienoic acid
CID 59271332
(5E,10E)-13-(8a-butyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-5,10-dienoate
CID 59271386
(5E,9E)-13-(8a-butyl-2,7,8-trimethyl-3,4-dihydrochromen-2-yl)-2,6,10-trimethyltrideca-5,9-dienoate
CID 59271423
(5E,10E)-2,6,10-trimethyl-13-(2,7,8-trimethyl-8a-octyl-3,4-dihydrochromen-2-yl)trideca-5,10-dienoate
CID 59271440
(5E,9E)-13-(8a-hexyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-5,9-dienoate
CID 59271534
13-(8a-ethyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-5,10-dienoic acid
CID 72266553
(5-ethyl-6-methyl-3,4,5,6-tetrahydro-2H-naphthalen-4a-yl) 2-methylbutanoate
CID 132078293
(1-ethyl-6-methyl-3,4,5,6-tetrahydro-2H-naphthalen-1-yl) butanoate
CID 149079907
3-(1,8a-Dihydronaphthalen-2-yl)pentan-3-yl 2-methylpropanoate
CID 163472773
[(1S)-6-cyclohexyl-1-ethylcyclohexa-2,4-dien-1-yl] acetate
CID 174987353
methyl 2-[(1R,2E,4E,8E,12S)-8,12-dimethyl-1-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-2,4,8-trien-4-yl]acetate
CID 21774667

Frequently Asked Questions

What is the IUPAC name of [6-methyl-5-(3-methyl-6-phosphanylhexyl)-3,4,5,6-tetrahydro-2H-naphthalen-4a-yl] propanoate?
The IUPAC name of [6-methyl-5-(3-methyl-6-phosphanylhexyl)-3,4,5,6-tetrahydro-2H-naphthalen-4a-yl] propanoate (CID 142963761) is [6-methyl-5-(3-methyl-6-phosphanylhexyl)-3,4,5,6-tetrahydro-2H-naphthalen-4a-yl] propanoate.
What is the SMILES notation for [6-methyl-5-(3-methyl-6-phosphanylhexyl)-3,4,5,6-tetrahydro-2H-naphthalen-4a-yl] propanoate?
The canonical SMILES for [6-methyl-5-(3-methyl-6-phosphanylhexyl)-3,4,5,6-tetrahydro-2H-naphthalen-4a-yl] propanoate is CCC(=O)OC12CCCC=C1C=CC(C)C2CCC(C)CCCP.
What is the InChIKey of [6-methyl-5-(3-methyl-6-phosphanylhexyl)-3,4,5,6-tetrahydro-2H-naphthalen-4a-yl] propanoate?
The InChIKey is VFKWGLZJAJOODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35O2P/c1-4-20(22)23-21-14-6-5-9-18(21)12-11-17(3)19(21)13-10-16(2)8-7-15-24/h9,11-12,16-17,19H,4-8,10,13-15,24H2,1-3H3.
What are the key properties of [6-methyl-5-(3-methyl-6-phosphanylhexyl)-3,4,5,6-tetrahydro-2H-naphthalen-4a-yl] propanoate?
[6-methyl-5-(3-methyl-6-phosphanylhexyl)-3,4,5,6-tetrahydro-2H-naphthalen-4a-yl] propanoate has a molecular weight of 350.48 g/mol, XLogP of 5.68, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methyl-5-(3-methyl-6-phosphanylhexyl)-3,4,5,6-tetrahydro-2H-naphthalen-4a-yl] propanoate is sourced from PubChem (CID 142963761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).