2-[6-(cyclohexylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid;2,3-dihydro-1H-indene;ethane;2-(6-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl)acetic acid

C48H72O4 — CID 159515363

IUPAC2-[6-(cyclohexylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid;2,3-dihydro-1H-indene;ethane;2-(6-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl)acetic acid
SMILESCC.CC.CC.CCc1ccc2c(c1)CCCC2CC(=O)O.O=C(O)CC1CCCc2cc(CC3CCCCC3)ccc21.c1ccc2c(c1)CCC2
InChIInChI=1S/C19H26O2.C14H18O2.C9H10.3C2H6/c20-19(21)13-17-8-4-7-16-12-15(9-10-18(16)17)11-14-5-2-1-3-6-14;1-2-10-6-7-13-11(8-10)4-3-5-12(13)9-14(15)16;1-2-5-9-7-3-6-8(9)4-1;3*1-2/h9-10,12,14,17H,1-8,11,13H2,(H,20,21);6-8,12H,2-5,9H2,1H3,(H,15,16);1-2,4-5H,3,6-7H2;3*1-2H3
InChIKeyMBCWIHVJIZCPRC-UHFFFAOYSA-N
MW713.10 g/mol
LogP13.10
Rot. Bonds7

About 2-[6-(cyclohexylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid;2,3-dihydro-1H-indene;ethane;2-(6-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl)acetic acid

2-[6-(cyclohexylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid;2,3-dihydro-1H-indene;ethane;2-(6-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl)acetic acid (PubChem CID 159515363) has the molecular formula C48H72O4 and a molecular weight of 713.10 g/mol. Its IUPAC name is 2-[6-(cyclohexylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid;2,3-dihydro-1H-indene;ethane;2-(6-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl)acetic acid.

Molecular Properties

Compound Name2-[6-(cyclohexylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid;2,3-dihydro-1H-indene;ethane;2-(6-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl)acetic acid
PubChem CID159515363
Molecular FormulaC48H72O4
Molecular Weight713.10 g/mol
Exact Mass712.54
IUPAC Name2-[6-(cyclohexylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid;2,3-dihydro-1H-indene;ethane;2-(6-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl)acetic acid
SMILESCC.CC.CC.CCc1ccc2c(c1)CCCC2CC(=O)O.O=C(O)CC1CCCc2cc(CC3CCCCC3)ccc21.c1ccc2c(c1)CCC2
InChIInChI=1S/C19H26O2.C14H18O2.C9H10.3C2H6/c20-19(21)13-17-8-4-7-16-12-15(9-10-18(16)17)11-14-5-2-1-3-6-14;1-2-10-6-7-13-11(8-10)4-3-5-12(13)9-14(15)16;1-2-5-9-7-3-6-8(9)4-1;3*1-2/h9-10,12,14,17H,1-8,11,13H2,(H,20,21);6-8,12H,2-5,9H2,1H3,(H,15,16);1-2,4-5H,3,6-7H2;3*1-2H3
InChIKeyMBCWIHVJIZCPRC-UHFFFAOYSA-N
XLogP13.10
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.10
LogP ≤ 513.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[6-(cyclohexylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid;2,3-dihydro-1H-indene;ethane;2-(6-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl)acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(cyclohexylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid;2,3-dihydro-1H-indene;ethane;2-(6-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl)acetic acid?
The IUPAC name of 2-[6-(cyclohexylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid;2,3-dihydro-1H-indene;ethane;2-(6-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl)acetic acid (CID 159515363) is 2-[6-(cyclohexylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid;2,3-dihydro-1H-indene;ethane;2-(6-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl)acetic acid.
What is the SMILES notation for 2-[6-(cyclohexylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid;2,3-dihydro-1H-indene;ethane;2-(6-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl)acetic acid?
The canonical SMILES for 2-[6-(cyclohexylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid;2,3-dihydro-1H-indene;ethane;2-(6-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl)acetic acid is CC.CC.CC.CCc1ccc2c(c1)CCCC2CC(=O)O.O=C(O)CC1CCCc2cc(CC3CCCCC3)ccc21.c1ccc2c(c1)CCC2.
What is the InChIKey of 2-[6-(cyclohexylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid;2,3-dihydro-1H-indene;ethane;2-(6-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl)acetic acid?
The InChIKey is MBCWIHVJIZCPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O2.C14H18O2.C9H10.3C2H6/c20-19(21)13-17-8-4-7-16-12-15(9-10-18(16)17)11-14-5-2-1-3-6-14;1-2-10-6-7-13-11(8-10)4-3-5-12(13)9-14(15)16;1-2-5-9-7-3-6-8(9)4-1;3*1-2/h9-10,12,14,17H,1-8,11,13H2,(H,20,21);6-8,12H,2-5,9H2,1H3,(H,15,16);1-2,4-5H,3,6-7H2;3*1-2H3.
What are the key properties of 2-[6-(cyclohexylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid;2,3-dihydro-1H-indene;ethane;2-(6-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl)acetic acid?
2-[6-(cyclohexylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid;2,3-dihydro-1H-indene;ethane;2-(6-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl)acetic acid has a molecular weight of 713.10 g/mol, XLogP of 13.10, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(cyclohexylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid;2,3-dihydro-1H-indene;ethane;2-(6-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl)acetic acid is sourced from PubChem (CID 159515363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).