6-chlorohexan-1-ol;6-(6-hydroxyhexoxy)naphthalene-2-carboxylic acid;6-hydroxynaphthalene-2-carboxylic acid;methanol

C35H45ClO9 — CID 161289374

IUPAC6-chlorohexan-1-ol;6-(6-hydroxyhexoxy)naphthalene-2-carboxylic acid;6-hydroxynaphthalene-2-carboxylic acid;methanol
SMILESCO.O=C(O)c1ccc2cc(O)ccc2c1.O=C(O)c1ccc2cc(OCCCCCCO)ccc2c1.OCCCCCCCl
InChIInChI=1S/C17H20O4.C11H8O3.C6H13ClO.CH4O/c18-9-3-1-2-4-10-21-16-8-7-13-11-15(17(19)20)6-5-14(13)12-16;12-10-4-3-7-5-9(11(13)14)2-1-8(7)6-10;7-5-3-1-2-4-6-8;1-2/h5-8,11-12,18H,1-4,9-10H2,(H,19,20);1-6,12H,(H,13,14);8H,1-6H2;2H,1H3
InChIKeyVGDLVYUXLBRKCK-UHFFFAOYSA-N
MW645.19 g/mol
LogP7.10
Rot. Bonds14

About 6-chlorohexan-1-ol;6-(6-hydroxyhexoxy)naphthalene-2-carboxylic acid;6-hydroxynaphthalene-2-carboxylic acid;methanol

6-chlorohexan-1-ol;6-(6-hydroxyhexoxy)naphthalene-2-carboxylic acid;6-hydroxynaphthalene-2-carboxylic acid;methanol (PubChem CID 161289374) has the molecular formula C35H45ClO9 and a molecular weight of 645.19 g/mol. Its IUPAC name is 6-chlorohexan-1-ol;6-(6-hydroxyhexoxy)naphthalene-2-carboxylic acid;6-hydroxynaphthalene-2-carboxylic acid;methanol.

Molecular Properties

Compound Name6-chlorohexan-1-ol;6-(6-hydroxyhexoxy)naphthalene-2-carboxylic acid;6-hydroxynaphthalene-2-carboxylic acid;methanol
PubChem CID161289374
Molecular FormulaC35H45ClO9
Molecular Weight645.19 g/mol
Exact Mass644.28
IUPAC Name6-chlorohexan-1-ol;6-(6-hydroxyhexoxy)naphthalene-2-carboxylic acid;6-hydroxynaphthalene-2-carboxylic acid;methanol
SMILESCO.O=C(O)c1ccc2cc(O)ccc2c1.O=C(O)c1ccc2cc(OCCCCCCO)ccc2c1.OCCCCCCCl
InChIInChI=1S/C17H20O4.C11H8O3.C6H13ClO.CH4O/c18-9-3-1-2-4-10-21-16-8-7-13-11-15(17(19)20)6-5-14(13)12-16;12-10-4-3-7-5-9(11(13)14)2-1-8(7)6-10;7-5-3-1-2-4-6-8;1-2/h5-8,11-12,18H,1-4,9-10H2,(H,19,20);1-6,12H,(H,13,14);8H,1-6H2;2H,1H3
InChIKeyVGDLVYUXLBRKCK-UHFFFAOYSA-N
XLogP7.10
TPSA164.75 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500645.19
LogP ≤ 57.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-(5-hydroxypentoxy)naphthalen-2-ol
CID 62229734
6-octadecoxynaphthalene-2-carboxylic acid
CID 71245003
4-[6-(4-hydroxyphenoxy)hexoxy]benzoic acid
CID 71331211
4-(4-hydroxybutoxy)benzoic acid
CID 15218596
11-[6-(11-hydroxyundecoxy)naphthalen-2-yl]oxyundecan-1-ol
CID 86182037
6-(2-fluoroethoxy)naphthalene-2-carboxylic acid
CID 134093258
ethane-1,2-diol;4-(6-hydroxynaphthalene-2-carbonyl)oxybenzoic acid;terephthalic acid
CID 90113672
6-(6-prop-1-enoxyhexoxy)naphthalene-2-carboxylic acid
CID 150671699
actinium;6-hydroxynaphthalene-2-carboxylic acid
CID 59891781
1-bromo-4-chlorobutane;4-(4-chlorobutoxy)benzoic acid;methyl 4-hydroxybenzoate
CID 160879823
4-(3-hydroxypropoxy)benzoic acid
CID 13423286
4-[6-(2-hydroxyethoxy)naphthalen-2-yl]oxybutan-1-ol
CID 138483629

Frequently Asked Questions

What is the IUPAC name of 6-chlorohexan-1-ol;6-(6-hydroxyhexoxy)naphthalene-2-carboxylic acid;6-hydroxynaphthalene-2-carboxylic acid;methanol?
The IUPAC name of 6-chlorohexan-1-ol;6-(6-hydroxyhexoxy)naphthalene-2-carboxylic acid;6-hydroxynaphthalene-2-carboxylic acid;methanol (CID 161289374) is 6-chlorohexan-1-ol;6-(6-hydroxyhexoxy)naphthalene-2-carboxylic acid;6-hydroxynaphthalene-2-carboxylic acid;methanol.
What is the SMILES notation for 6-chlorohexan-1-ol;6-(6-hydroxyhexoxy)naphthalene-2-carboxylic acid;6-hydroxynaphthalene-2-carboxylic acid;methanol?
The canonical SMILES for 6-chlorohexan-1-ol;6-(6-hydroxyhexoxy)naphthalene-2-carboxylic acid;6-hydroxynaphthalene-2-carboxylic acid;methanol is CO.O=C(O)c1ccc2cc(O)ccc2c1.O=C(O)c1ccc2cc(OCCCCCCO)ccc2c1.OCCCCCCCl.
What is the InChIKey of 6-chlorohexan-1-ol;6-(6-hydroxyhexoxy)naphthalene-2-carboxylic acid;6-hydroxynaphthalene-2-carboxylic acid;methanol?
The InChIKey is VGDLVYUXLBRKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4.C11H8O3.C6H13ClO.CH4O/c18-9-3-1-2-4-10-21-16-8-7-13-11-15(17(19)20)6-5-14(13)12-16;12-10-4-3-7-5-9(11(13)14)2-1-8(7)6-10;7-5-3-1-2-4-6-8;1-2/h5-8,11-12,18H,1-4,9-10H2,(H,19,20);1-6,12H,(H,13,14);8H,1-6H2;2H,1H3.
What are the key properties of 6-chlorohexan-1-ol;6-(6-hydroxyhexoxy)naphthalene-2-carboxylic acid;6-hydroxynaphthalene-2-carboxylic acid;methanol?
6-chlorohexan-1-ol;6-(6-hydroxyhexoxy)naphthalene-2-carboxylic acid;6-hydroxynaphthalene-2-carboxylic acid;methanol has a molecular weight of 645.19 g/mol, XLogP of 7.10, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chlorohexan-1-ol;6-(6-hydroxyhexoxy)naphthalene-2-carboxylic acid;6-hydroxynaphthalene-2-carboxylic acid;methanol is sourced from PubChem (CID 161289374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).