2-(6-methoxynaphthalen-2-yl)hept-6-enoic acid;methyl 2-(6-methoxynaphthalen-2-yl)hept-6-enoate

C37H42O6 — CID 69251620

IUPAC2-(6-methoxynaphthalen-2-yl)hept-6-enoic acid;methyl 2-(6-methoxynaphthalen-2-yl)hept-6-enoate
SMILESC=CCCCC(C(=O)O)c1ccc2cc(OC)ccc2c1.C=CCCCC(C(=O)OC)c1ccc2cc(OC)ccc2c1
InChIInChI=1S/C19H22O3.C18H20O3/c1-4-5-6-7-18(19(20)22-3)16-9-8-15-13-17(21-2)11-10-14(15)12-16;1-3-4-5-6-17(18(19)20)15-8-7-14-12-16(21-2)10-9-13(14)11-15/h4,8-13,18H,1,5-7H2,2-3H3;3,7-12,17H,1,4-6H2,2H3,(H,19,20)
InChIKeyBPMPOJQLGKNJPF-UHFFFAOYSA-N
MW582.74 g/mol
LogP8.83
Rot. Bonds14

About 2-(6-methoxynaphthalen-2-yl)hept-6-enoic acid;methyl 2-(6-methoxynaphthalen-2-yl)hept-6-enoate

2-(6-methoxynaphthalen-2-yl)hept-6-enoic acid;methyl 2-(6-methoxynaphthalen-2-yl)hept-6-enoate (PubChem CID 69251620) has the molecular formula C37H42O6 and a molecular weight of 582.74 g/mol. Its IUPAC name is 2-(6-methoxynaphthalen-2-yl)hept-6-enoic acid;methyl 2-(6-methoxynaphthalen-2-yl)hept-6-enoate.

Molecular Properties

Compound Name2-(6-methoxynaphthalen-2-yl)hept-6-enoic acid;methyl 2-(6-methoxynaphthalen-2-yl)hept-6-enoate
PubChem CID69251620
Molecular FormulaC37H42O6
Molecular Weight582.74 g/mol
Exact Mass582.30
IUPAC Name2-(6-methoxynaphthalen-2-yl)hept-6-enoic acid;methyl 2-(6-methoxynaphthalen-2-yl)hept-6-enoate
SMILESC=CCCCC(C(=O)O)c1ccc2cc(OC)ccc2c1.C=CCCCC(C(=O)OC)c1ccc2cc(OC)ccc2c1
InChIInChI=1S/C19H22O3.C18H20O3/c1-4-5-6-7-18(19(20)22-3)16-9-8-15-13-17(21-2)11-10-14(15)12-16;1-3-4-5-6-17(18(19)20)15-8-7-14-12-16(21-2)10-9-13(14)11-15/h4,8-13,18H,1,5-7H2,2-3H3;3,7-12,17H,1,4-6H2,2H3,(H,19,20)
InChIKeyBPMPOJQLGKNJPF-UHFFFAOYSA-N
XLogP8.83
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.74
LogP ≤ 58.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(4-methoxyphenyl)pent-4-enoic acid
CID 124577541
2-[2-[2-[2-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxyethoxy]ethoxy]ethoxy]ethyl 2-undec-10-enyltridec-12-enoate
CID 68517061
(2S)-2-(6-methoxynaphthalen-2-yl)-5-(2-nitrooxyethylsulfinyl)pentanoic acid
CID 66624329
methyl 2-amino-2-(6-methoxynaphthalen-2-yl)acetate
CID 54022420
5-amino-2-(3-methoxyphenyl)pentanoic acid
CID 112511837
2-[6-[4-(4-pentoxyphenyl)benzoyl]oxynaphthalen-2-yl]hex-5-enoic acid
CID 70232773
2-(6-methoxynaphthalen-2-yl)-5-(3-nitrooxypropylamino)-5-oxopentanoic acid
CID 69332080
(2S)-7-hydroxy-2-(6-methoxynaphthalen-2-yl)-5,6-dinitrooxyheptanoic acid
CID 87270600
(2R)-5-hydroxy-2-(6-methoxynaphthalen-2-yl)-6-phenylmethoxyhexanoic acid
CID 66624192
(2R)-2-(3-methoxyphenyl)pent-4-enoic acid
CID 124706268
3-ethoxy-2-(6-methoxynaphthalen-2-yl)-3-oxopropanoic acid
CID 139774449
2-(6-methoxynaphthalen-2-yl)-N,N-bis(prop-2-enyl)propanamide
CID 73441725

Frequently Asked Questions

What is the IUPAC name of 2-(6-methoxynaphthalen-2-yl)hept-6-enoic acid;methyl 2-(6-methoxynaphthalen-2-yl)hept-6-enoate?
The IUPAC name of 2-(6-methoxynaphthalen-2-yl)hept-6-enoic acid;methyl 2-(6-methoxynaphthalen-2-yl)hept-6-enoate (CID 69251620) is 2-(6-methoxynaphthalen-2-yl)hept-6-enoic acid;methyl 2-(6-methoxynaphthalen-2-yl)hept-6-enoate.
What is the SMILES notation for 2-(6-methoxynaphthalen-2-yl)hept-6-enoic acid;methyl 2-(6-methoxynaphthalen-2-yl)hept-6-enoate?
The canonical SMILES for 2-(6-methoxynaphthalen-2-yl)hept-6-enoic acid;methyl 2-(6-methoxynaphthalen-2-yl)hept-6-enoate is C=CCCCC(C(=O)O)c1ccc2cc(OC)ccc2c1.C=CCCCC(C(=O)OC)c1ccc2cc(OC)ccc2c1.
What is the InChIKey of 2-(6-methoxynaphthalen-2-yl)hept-6-enoic acid;methyl 2-(6-methoxynaphthalen-2-yl)hept-6-enoate?
The InChIKey is BPMPOJQLGKNJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O3.C18H20O3/c1-4-5-6-7-18(19(20)22-3)16-9-8-15-13-17(21-2)11-10-14(15)12-16;1-3-4-5-6-17(18(19)20)15-8-7-14-12-16(21-2)10-9-13(14)11-15/h4,8-13,18H,1,5-7H2,2-3H3;3,7-12,17H,1,4-6H2,2H3,(H,19,20).
What are the key properties of 2-(6-methoxynaphthalen-2-yl)hept-6-enoic acid;methyl 2-(6-methoxynaphthalen-2-yl)hept-6-enoate?
2-(6-methoxynaphthalen-2-yl)hept-6-enoic acid;methyl 2-(6-methoxynaphthalen-2-yl)hept-6-enoate has a molecular weight of 582.74 g/mol, XLogP of 8.83, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methoxynaphthalen-2-yl)hept-6-enoic acid;methyl 2-(6-methoxynaphthalen-2-yl)hept-6-enoate is sourced from PubChem (CID 69251620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).