(3S,4S)-4-hydroxy-3-methoxycarbonyl-2-methylidenepentadecanoic acid

C18H32O5 — CID 139248072

IUPAC(3S,4S)-4-hydroxy-3-methoxycarbonyl-2-methylidenepentadecanoic acid
SMILESC=C(C(=O)O)[C@H](C(=O)OC)[C@@H](O)CCCCCCCCCCC
InChIInChI=1S/C18H32O5/c1-4-5-6-7-8-9-10-11-12-13-15(19)16(18(22)23-3)14(2)17(20)21/h15-16,19H,2,4-13H2,1,3H3,(H,20,21)/t15-,16-/m0/s1
InChIKeyNPYSTRNJQZUVPT-HOTGVXAUSA-N
MW328.45 g/mol
LogP3.70
Rot. Bonds14

About (3S,4S)-4-hydroxy-3-methoxycarbonyl-2-methylidenepentadecanoic acid

(3S,4S)-4-hydroxy-3-methoxycarbonyl-2-methylidenepentadecanoic acid (PubChem CID 139248072) has the molecular formula C18H32O5 and a molecular weight of 328.45 g/mol. Its IUPAC name is (3S,4S)-4-hydroxy-3-methoxycarbonyl-2-methylidenepentadecanoic acid.

Molecular Properties

Compound Name(3S,4S)-4-hydroxy-3-methoxycarbonyl-2-methylidenepentadecanoic acid
PubChem CID139248072
Molecular FormulaC18H32O5
Molecular Weight328.45 g/mol
Exact Mass328.22
IUPAC Name(3S,4S)-4-hydroxy-3-methoxycarbonyl-2-methylidenepentadecanoic acid
SMILESC=C(C(=O)O)[C@H](C(=O)OC)[C@@H](O)CCCCCCCCCCC
InChIInChI=1S/C18H32O5/c1-4-5-6-7-8-9-10-11-12-13-15(19)16(18(22)23-3)14(2)17(20)21/h15-16,19H,2,4-13H2,1,3H3,(H,20,21)/t15-,16-/m0/s1
InChIKeyNPYSTRNJQZUVPT-HOTGVXAUSA-N
XLogP3.70
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl (2R)-2-[(1R)-1-hydroxydecyl]-3-methylidenebutanedioate
CID 101100238
(3S,4S)-4-hydroxy-3-methoxycarbonyl-2-methylideneheptanoic acid
CID 139248069
methyl (2S,3R)-2,3-dihydroxydodecanoate
CID 11806949
methyl (2S,3R)-2,3-dihydroxyhexadecanoate
CID 101007980
3-dodecyl-2-methylidenepentacosanoic acid
CID 87864826
methyl (2S,3S)-2-fluoro-3-hydroxyhexadecanoate
CID 51042609
2-methylidene-3-pentyloctanoic acid
CID 87510029
3-ethyl-2-methylideneundecanoic acid
CID 87290389
2-methylidene-3-propylnonadecanoic acid
CID 174308550
dimethyl 2,3-dihexadecylbutanedioate
CID 141293335
dimethyl 2-dodecylpropanedioate
CID 158514957
methyl 2-undecyltridecanoate
CID 176610383

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-hydroxy-3-methoxycarbonyl-2-methylidenepentadecanoic acid?
The IUPAC name of (3S,4S)-4-hydroxy-3-methoxycarbonyl-2-methylidenepentadecanoic acid (CID 139248072) is (3S,4S)-4-hydroxy-3-methoxycarbonyl-2-methylidenepentadecanoic acid.
What is the SMILES notation for (3S,4S)-4-hydroxy-3-methoxycarbonyl-2-methylidenepentadecanoic acid?
The canonical SMILES for (3S,4S)-4-hydroxy-3-methoxycarbonyl-2-methylidenepentadecanoic acid is C=C(C(=O)O)[C@H](C(=O)OC)[C@@H](O)CCCCCCCCCCC.
What is the InChIKey of (3S,4S)-4-hydroxy-3-methoxycarbonyl-2-methylidenepentadecanoic acid?
The InChIKey is NPYSTRNJQZUVPT-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H32O5/c1-4-5-6-7-8-9-10-11-12-13-15(19)16(18(22)23-3)14(2)17(20)21/h15-16,19H,2,4-13H2,1,3H3,(H,20,21)/t15-,16-/m0/s1.
What are the key properties of (3S,4S)-4-hydroxy-3-methoxycarbonyl-2-methylidenepentadecanoic acid?
(3S,4S)-4-hydroxy-3-methoxycarbonyl-2-methylidenepentadecanoic acid has a molecular weight of 328.45 g/mol, XLogP of 3.70, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-hydroxy-3-methoxycarbonyl-2-methylidenepentadecanoic acid is sourced from PubChem (CID 139248072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).