(2R)-2-[1-hydroxy-3-(oxan-2-yloxy)hept-6-enyl]dodecanoic acid

C24H44O5 — CID 67855788

IUPAC(2R)-2-[1-hydroxy-3-(oxan-2-yloxy)hept-6-enyl]dodecanoic acid
SMILESC=CCCC(CC(O)[C@@H](CCCCCCCCCC)C(=O)O)OC1CCCCO1
InChIInChI=1S/C24H44O5/c1-3-5-7-8-9-10-11-12-16-21(24(26)27)22(25)19-20(15-6-4-2)29-23-17-13-14-18-28-23/h4,20-23,25H,2-3,5-19H2,1H3,(H,26,27)/t20?,21-,22?,23?/m1/s1
InChIKeyCGZVOMDVSQKYRZ-YQEOXULRSA-N
MW412.61 g/mol
LogP5.85
Rot. Bonds18

About (2R)-2-[1-hydroxy-3-(oxan-2-yloxy)hept-6-enyl]dodecanoic acid

(2R)-2-[1-hydroxy-3-(oxan-2-yloxy)hept-6-enyl]dodecanoic acid (PubChem CID 67855788) has the molecular formula C24H44O5 and a molecular weight of 412.61 g/mol. Its IUPAC name is (2R)-2-[1-hydroxy-3-(oxan-2-yloxy)hept-6-enyl]dodecanoic acid.

Molecular Properties

Compound Name(2R)-2-[1-hydroxy-3-(oxan-2-yloxy)hept-6-enyl]dodecanoic acid
PubChem CID67855788
Molecular FormulaC24H44O5
Molecular Weight412.61 g/mol
Exact Mass412.32
IUPAC Name(2R)-2-[1-hydroxy-3-(oxan-2-yloxy)hept-6-enyl]dodecanoic acid
SMILESC=CCCC(CC(O)[C@@H](CCCCCCCCCC)C(=O)O)OC1CCCCO1
InChIInChI=1S/C24H44O5/c1-3-5-7-8-9-10-11-12-16-21(24(26)27)22(25)19-20(15-6-4-2)29-23-17-13-14-18-28-23/h4,20-23,25H,2-3,5-19H2,1H3,(H,26,27)/t20?,21-,22?,23?/m1/s1
InChIKeyCGZVOMDVSQKYRZ-YQEOXULRSA-N
XLogP5.85
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.61
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

alpha,alpha'-Trehalose 6-mycolate
CID 44176383
Lyngbouilloside
CID 10371085
L-idopyranose 6-monomycolate
CID 5288450
(E,2R,4R)-2-((2S,3S,4S,5S)-2,4-Dihydroxy-3,5-dimethyl-6-((2S)-3-oxopentan-2-yl)oxan-2-yl)-4,6-dimethyl-non-6-en-3-one
CID 6443151
Denticulatin B
CID 6443153
alpha,alpha'-Trehalose 6,6'-bismycolate
CID 44176384
(E,2R,4R)-2-[(2S,3S,4S,5R,6R)-2,4-dihydroxy-3,5-dimethyl-6-[(2S)-3-oxopentan-2-yl]oxan-2-yl]-4,6-dimethylnon-6-en-3-one
CID 10340724
(E,2S,4R)-2-[(2S,3S,4S,5R,6S)-2,4-dihydroxy-3,5-dimethyl-6-[(2S)-3-oxopentan-2-yl]oxan-2-yl]-4,6-dimethylnon-6-en-3-one
CID 163015916
(E,2R,4R)-2-[(2R,3S,4S,5R,6R)-2,4-dihydroxy-3,5-dimethyl-6-[(2S)-3-oxopentan-2-yl]oxan-2-yl]-4,6-dimethylnon-6-en-3-one
CID 165365141
(E,2R,4R)-2-[(2S,3S,4S,5R,6R)-2,4-dihydroxy-3,5-dimethyl-6-[(2R)-3-oxopentan-2-yl]oxan-2-yl]-4,6-dimethylnon-6-en-3-one
CID 134720788
(5R,6R)-5-ethyl-6-[(E,2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5-dimethylnon-7-enyl]oxan-2-one
CID 101054774
(1S,7S,8R,11S,13R)-1,7-dihydroxy-13-[(3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-5,8-dimethyl-5-[(3E,5E)-octa-3,5-dienyl]-4,15-dioxabicyclo[9.3.1]pentadecan-3-one
CID 139585502

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[1-hydroxy-3-(oxan-2-yloxy)hept-6-enyl]dodecanoic acid?
The IUPAC name of (2R)-2-[1-hydroxy-3-(oxan-2-yloxy)hept-6-enyl]dodecanoic acid (CID 67855788) is (2R)-2-[1-hydroxy-3-(oxan-2-yloxy)hept-6-enyl]dodecanoic acid.
What is the SMILES notation for (2R)-2-[1-hydroxy-3-(oxan-2-yloxy)hept-6-enyl]dodecanoic acid?
The canonical SMILES for (2R)-2-[1-hydroxy-3-(oxan-2-yloxy)hept-6-enyl]dodecanoic acid is C=CCCC(CC(O)[C@@H](CCCCCCCCCC)C(=O)O)OC1CCCCO1.
What is the InChIKey of (2R)-2-[1-hydroxy-3-(oxan-2-yloxy)hept-6-enyl]dodecanoic acid?
The InChIKey is CGZVOMDVSQKYRZ-YQEOXULRSA-N. The full InChI is InChI=1S/C24H44O5/c1-3-5-7-8-9-10-11-12-16-21(24(26)27)22(25)19-20(15-6-4-2)29-23-17-13-14-18-28-23/h4,20-23,25H,2-3,5-19H2,1H3,(H,26,27)/t20?,21-,22?,23?/m1/s1.
What are the key properties of (2R)-2-[1-hydroxy-3-(oxan-2-yloxy)hept-6-enyl]dodecanoic acid?
(2R)-2-[1-hydroxy-3-(oxan-2-yloxy)hept-6-enyl]dodecanoic acid has a molecular weight of 412.61 g/mol, XLogP of 5.85, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[1-hydroxy-3-(oxan-2-yloxy)hept-6-enyl]dodecanoic acid is sourced from PubChem (CID 67855788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).