(5S)-2-methyl-5-(4-methylcyclohexa-1,3-dien-1-yl)-3-(2-methylpropylamino)hexan-2-ol

C18H33NO — CID 71276986

IUPAC(5S)-2-methyl-5-(4-methylcyclohexa-1,3-dien-1-yl)-3-(2-methylpropylamino)hexan-2-ol
SMILESCC1=CC=C([C@@H](C)CC(NCC(C)C)C(C)(C)O)CC1
InChIInChI=1S/C18H33NO/c1-13(2)12-19-17(18(5,6)20)11-15(4)16-9-7-14(3)8-10-16/h7,9,13,15,17,19-20H,8,10-12H2,1-6H3/t15-,17?/m0/s1
InChIKeyLTMUJHZARJTATB-MYJWUSKBSA-N
MW279.47 g/mol
LogP4.06
Rot. Bonds7

About (5S)-2-methyl-5-(4-methylcyclohexa-1,3-dien-1-yl)-3-(2-methylpropylamino)hexan-2-ol

(5S)-2-methyl-5-(4-methylcyclohexa-1,3-dien-1-yl)-3-(2-methylpropylamino)hexan-2-ol (PubChem CID 71276986) has the molecular formula C18H33NO and a molecular weight of 279.47 g/mol. Its IUPAC name is (5S)-2-methyl-5-(4-methylcyclohexa-1,3-dien-1-yl)-3-(2-methylpropylamino)hexan-2-ol.

Molecular Properties

Compound Name(5S)-2-methyl-5-(4-methylcyclohexa-1,3-dien-1-yl)-3-(2-methylpropylamino)hexan-2-ol
PubChem CID71276986
Molecular FormulaC18H33NO
Molecular Weight279.47 g/mol
Exact Mass279.26
IUPAC Name(5S)-2-methyl-5-(4-methylcyclohexa-1,3-dien-1-yl)-3-(2-methylpropylamino)hexan-2-ol
SMILESCC1=CC=C([C@@H](C)CC(NCC(C)C)C(C)(C)O)CC1
InChIInChI=1S/C18H33NO/c1-13(2)12-19-17(18(5,6)20)11-15(4)16-9-7-14(3)8-10-16/h7,9,13,15,17,19-20H,8,10-12H2,1-6H3/t15-,17?/m0/s1
InChIKeyLTMUJHZARJTATB-MYJWUSKBSA-N
XLogP4.06
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.47
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S)-2-methyl-5-(4-methylcyclohexa-1,3-dien-1-yl)-3-(2-methylpropylamino)hexan-2-ol?
The IUPAC name of (5S)-2-methyl-5-(4-methylcyclohexa-1,3-dien-1-yl)-3-(2-methylpropylamino)hexan-2-ol (CID 71276986) is (5S)-2-methyl-5-(4-methylcyclohexa-1,3-dien-1-yl)-3-(2-methylpropylamino)hexan-2-ol.
What is the SMILES notation for (5S)-2-methyl-5-(4-methylcyclohexa-1,3-dien-1-yl)-3-(2-methylpropylamino)hexan-2-ol?
The canonical SMILES for (5S)-2-methyl-5-(4-methylcyclohexa-1,3-dien-1-yl)-3-(2-methylpropylamino)hexan-2-ol is CC1=CC=C([C@@H](C)CC(NCC(C)C)C(C)(C)O)CC1.
What is the InChIKey of (5S)-2-methyl-5-(4-methylcyclohexa-1,3-dien-1-yl)-3-(2-methylpropylamino)hexan-2-ol?
The InChIKey is LTMUJHZARJTATB-MYJWUSKBSA-N. The full InChI is InChI=1S/C18H33NO/c1-13(2)12-19-17(18(5,6)20)11-15(4)16-9-7-14(3)8-10-16/h7,9,13,15,17,19-20H,8,10-12H2,1-6H3/t15-,17?/m0/s1.
What are the key properties of (5S)-2-methyl-5-(4-methylcyclohexa-1,3-dien-1-yl)-3-(2-methylpropylamino)hexan-2-ol?
(5S)-2-methyl-5-(4-methylcyclohexa-1,3-dien-1-yl)-3-(2-methylpropylamino)hexan-2-ol has a molecular weight of 279.47 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-methyl-5-(4-methylcyclohexa-1,3-dien-1-yl)-3-(2-methylpropylamino)hexan-2-ol is sourced from PubChem (CID 71276986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).