ethene;8-[(1S)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]octanoic acid

C21H34O2 — CID 143206823

IUPACethene;8-[(1S)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]octanoic acid
SMILESC=C.CC1C=CC2=CCCCC2[C@H]1CCCCCCCC(=O)O
InChIInChI=1S/C19H30O2.C2H4/c1-15-13-14-16-9-7-8-11-18(16)17(15)10-5-3-2-4-6-12-19(20)21;1-2/h9,13-15,17-18H,2-8,10-12H2,1H3,(H,20,21);1-2H2/t15?,17-,18?;/m0./s1
InChIKeyDUCSDOJPGSEJHH-ZKKSDTLWSA-N
MW318.50 g/mol
LogP6.15
Rot. Bonds8

About ethene;8-[(1S)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]octanoic acid

ethene;8-[(1S)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]octanoic acid (PubChem CID 143206823) has the molecular formula C21H34O2 and a molecular weight of 318.50 g/mol. Its IUPAC name is ethene;8-[(1S)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]octanoic acid.

Molecular Properties

Compound Nameethene;8-[(1S)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]octanoic acid
PubChem CID143206823
Molecular FormulaC21H34O2
Molecular Weight318.50 g/mol
Exact Mass318.26
IUPAC Nameethene;8-[(1S)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]octanoic acid
SMILESC=C.CC1C=CC2=CCCCC2[C@H]1CCCCCCCC(=O)O
InChIInChI=1S/C19H30O2.C2H4/c1-15-13-14-16-9-7-8-11-18(16)17(15)10-5-3-2-4-6-12-19(20)21;1-2/h9,13-15,17-18H,2-8,10-12H2,1H3,(H,20,21);1-2H2/t15?,17-,18?;/m0./s1
InChIKeyDUCSDOJPGSEJHH-ZKKSDTLWSA-N
XLogP6.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.50
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze ethene;8-[(1S)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]octanoic acid with MolForge

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Related Compounds

methyl 7-[(1S)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoate;propane-2,2-diol
CID 143206822
butanoic acid;6-[2-(2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl]oxan-2-one
CID 144557341
1-(2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)heptan-3-ol
CID 143063809
ethane;8-ethyl-7-methyl-1,2,3,7,8,8a-hexahydronaphthalene;4-hydroxyoxan-2-one
CID 164603202
5-hydroxy-7-(6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)heptanoic acid;2-methylbutanoic acid
CID 142960514
8-[(1R,2R,3S,5R)-2-(2-carboxy-2-oxoethyl)-3,5-dihydroxycyclopentyl]octanoic acid
CID 123297502
8-[3-(7-carboxyheptyl)-2-heptyl-4-hexylcyclohexyl]octanoic acid;methanediol
CID 91189495
8-cyclobutyloctanoic acid
CID 72551210
heptakis(decanedioic acid);ethene
CID 173236204
3-acetyloxy-7-(1,2,6,7,8,8a-hexahydronaphthalen-1-yl)heptanoic acid
CID 143394764
9-[6-(7-carboxyheptyl)-5-octyl-4-pentylcyclohex-2-en-1-yl]nonanoic acid
CID 132530400
8-[3-(7-carboxyheptyl)-4-hexyl-2-octylcyclohexyl]octanoic acid
CID 58224535

Frequently Asked Questions

What is the IUPAC name of ethene;8-[(1S)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]octanoic acid?
The IUPAC name of ethene;8-[(1S)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]octanoic acid (CID 143206823) is ethene;8-[(1S)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]octanoic acid.
What is the SMILES notation for ethene;8-[(1S)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]octanoic acid?
The canonical SMILES for ethene;8-[(1S)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]octanoic acid is C=C.CC1C=CC2=CCCCC2[C@H]1CCCCCCCC(=O)O.
What is the InChIKey of ethene;8-[(1S)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]octanoic acid?
The InChIKey is DUCSDOJPGSEJHH-ZKKSDTLWSA-N. The full InChI is InChI=1S/C19H30O2.C2H4/c1-15-13-14-16-9-7-8-11-18(16)17(15)10-5-3-2-4-6-12-19(20)21;1-2/h9,13-15,17-18H,2-8,10-12H2,1H3,(H,20,21);1-2H2/t15?,17-,18?;/m0./s1.
What are the key properties of ethene;8-[(1S)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]octanoic acid?
ethene;8-[(1S)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]octanoic acid has a molecular weight of 318.50 g/mol, XLogP of 6.15, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;8-[(1S)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]octanoic acid is sourced from PubChem (CID 143206823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).